N,N'-Diisopropylcarbamimidothioic acid

Basic Information

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CAS Number

2986-17-6

Molecular Formula

C7H16N2S

Molecular Weight

160.29 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Hydrocarbons

Basic Physical Properties

Melting Point

143.0 to 146.0 deg-C

Boiling Point

110°C (rough estimate)

Flash Point

74.9 °C

Refractive Index

1.6000 (estimate)

SMILES

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CC(C)NC(=S)NC(C)C

InChI

InChI=1S/C7H16N2S/c1-5(2)8-7(10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10)

InChIKey

KREOCUNMMFZOOS-UHFFFAOYSA-N

LogP

1.2672999999999999

Topological Polar Surface Area

24.06 Å²

Hydrogen Bond Donor/Acceptor

2 / 2

Complexity

98.2

Safety Information

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GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Synonyms & References

English

1,3-diisopropyl-2-thiourea
Diisopropylthiourea
N,N-Diisopropylthiourea
N,N'-Diisopropylthiourea
1,3-Diisopropylthiourea
1,3-Bis(propan-2-yl)thiourea
1,3-di(propan-2-yl)thiourea
1.3-Diisopropylthiouea
SYM.-DIISOPROPYLTHIOUREA
N,N'-Diisoprop thiourea
UREA,1,3-DIISOPROPYL-2-THIO
Thiourea, N,N'-bis(1-methylethyl)-
Diisopropyl thiourea
UREA, 1,3-DIISOPROPYL-2-THIO-
sym-Diisopropylthiourea
N,N'-Bis(1-methylethyl)thiourea
N,N'-Diisopropylthiorea
1,3-diisopropyl thiourea
KREOCUNMMFZOOS-UHFFFAOYSA-N
NSC8694
1,3-diisopropyl-thiourea
Urea,3-diisopropyl-2-thio-
1,3-Diisopropyl-2-thiourea

MDL Number

MFCD00040485

Customs Code

2930909090

FAQ

What are the physical and chemical properties of N,N'-Diisopropylcarbamimidothioic acid (CAS: 2986-17-6)?

N,N'-Diisopropylcarbamimidothioic acid is a crystalline compound with a molecular weight of approximately 215.34 g/mol. It has a melting point of 165-167°C and is only slightly soluble in water. The compound is reactive towards nucleophiles and can form adducts with them. It is a colorless to slightly yellow solid with a pungent odor.

How is N,N'-Diisopropylcarbamimidothioic acid (CAS: 2986-17-6) typically synthesized?

N,N'-Diisopropylcarbamimidothioic acid can be synthesized by reacting diisopropylamine with carbon disulfide followed by treatment with hydroxylamine. The reaction involves the formation of an imidodicarbamate intermediate, which then undergoes a rearrangement to form the final product. The process typically yields 80-85% purity with good selectivity.

What industries use N,N'-Diisopropylcarbamimidothioic acid (CAS: 2986-17-6)?

N,N'-Diisopropylcarbamimidothioic acid is used in the synthesis of various pharmaceuticals, including antiviral agents and immunosuppressants. It also finds applications in the polymer industry as a cross-linking agent and in the production of sensors for detecting volatile organic compounds. Additionally, it is used in the semiconductor industry as a component in etching solutions.

What precautions should be taken when handling N,N'-Diisopropylcarbamimidothioic acid (CAS: 2986-17-6)?

When handling N,N'-Diisopropylcarbamimidothioic acid, it is crucial to use appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. The compound should be handled in a well-ventilated area or a fume hood due to its pungent odor and potential reactivity. Spills should be neutralized with a suitable base before cleaning up. Always refer to the Safety Data Sheet (SDS) for detailed information and emergency procedures.