3-cyano-N,N-dimethylbenzenecarbothioamide

C10H10N2S — CID 156695114

IUPAC3-cyano-N,N-dimethylbenzenecarbothioamide
SMILESCN(C)C(=S)c1cccc(C#N)c1
InChIInChI=1S/C10H10N2S/c1-12(2)10(13)9-5-3-4-8(6-9)7-11/h3-6H,1-2H3
InChIKeyLMRPUARIXLQHOT-UHFFFAOYSA-N
MW190.27 g/mol
LogP1.80
Rot. Bonds1

About 3-cyano-N,N-dimethylbenzenecarbothioamide

3-cyano-N,N-dimethylbenzenecarbothioamide (PubChem CID 156695114) has the molecular formula C10H10N2S and a molecular weight of 190.27 g/mol. Its IUPAC name is 3-cyano-N,N-dimethylbenzenecarbothioamide.

Molecular Properties

Compound Name3-cyano-N,N-dimethylbenzenecarbothioamide
PubChem CID156695114
Molecular FormulaC10H10N2S
Molecular Weight190.27 g/mol
Exact Mass190.06
IUPAC Name3-cyano-N,N-dimethylbenzenecarbothioamide
SMILESCN(C)C(=S)c1cccc(C#N)c1
InChIInChI=1S/C10H10N2S/c1-12(2)10(13)9-5-3-4-8(6-9)7-11/h3-6H,1-2H3
InChIKeyLMRPUARIXLQHOT-UHFFFAOYSA-N
XLogP1.80
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-cyanobenzenecarbothioamide
CID 23279245
O-(3-cyanophenyl) N,N-dimethylcarbamothioate
CID 14795402
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CID 76973042
3-cyanobenzoic acid;silver
CID 88821173
N,N-ditert-butyl-3-cyanobenzamide
CID 59614204
3-cyano-N-[2-(ethylamino)-2-oxoethyl]-N-methylbenzamide
CID 61149660
2-[(3-cyanobenzoyl)-methylamino]propanoic acid
CID 62626883
N-(3-bromopropyl)-3-cyano-N-methylbenzamide
CID 106441259
3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzonitrile
CID 89247823
3-cyano-N-[2-(dimethylamino)-2-oxoethyl]-N-propylbenzamide
CID 47356566
[2-cyano-2-(3-cyanophenyl)ethenylidene]azanide
CID 139242929
3-(2-cyanoacetyl)benzonitrile
CID 23423882

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N,N-dimethylbenzenecarbothioamide?
The IUPAC name of 3-cyano-N,N-dimethylbenzenecarbothioamide (CID 156695114) is 3-cyano-N,N-dimethylbenzenecarbothioamide.
What is the SMILES notation for 3-cyano-N,N-dimethylbenzenecarbothioamide?
The canonical SMILES for 3-cyano-N,N-dimethylbenzenecarbothioamide is CN(C)C(=S)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N,N-dimethylbenzenecarbothioamide?
The InChIKey is LMRPUARIXLQHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2S/c1-12(2)10(13)9-5-3-4-8(6-9)7-11/h3-6H,1-2H3.
What are the key properties of 3-cyano-N,N-dimethylbenzenecarbothioamide?
3-cyano-N,N-dimethylbenzenecarbothioamide has a molecular weight of 190.27 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N,N-dimethylbenzenecarbothioamide is sourced from PubChem (CID 156695114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).