1-cyano-N-(3,4-dimethylphenyl)-N-methylmethanethioamide

C11H12N2S — CID 131854271

IUPAC1-cyano-N-(3,4-dimethylphenyl)-N-methylmethanethioamide
SMILESCc1ccc(N(C)C(=S)C#N)cc1C
InChIInChI=1S/C11H12N2S/c1-8-4-5-10(6-9(8)2)13(3)11(14)7-12/h4-6H,1-3H3
InChIKeyMNDSDVIGDJCVBV-UHFFFAOYSA-N
MW204.30 g/mol
LogP2.59
Rot. Bonds1

About 1-cyano-N-(3,4-dimethylphenyl)-N-methylmethanethioamide

1-cyano-N-(3,4-dimethylphenyl)-N-methylmethanethioamide (PubChem CID 131854271) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 1-cyano-N-(3,4-dimethylphenyl)-N-methylmethanethioamide.

Molecular Properties

Compound Name1-cyano-N-(3,4-dimethylphenyl)-N-methylmethanethioamide
PubChem CID131854271
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name1-cyano-N-(3,4-dimethylphenyl)-N-methylmethanethioamide
SMILESCc1ccc(N(C)C(=S)C#N)cc1C
InChIInChI=1S/C11H12N2S/c1-8-4-5-10(6-9(8)2)13(3)11(14)7-12/h4-6H,1-3H3
InChIKeyMNDSDVIGDJCVBV-UHFFFAOYSA-N
XLogP2.59
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.59
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

N-(3-chlorophenyl)-1-cyano-N-methylmethanethioamide
CID 131854278
N,N,3,4-tetramethylaniline
CID 12595466
4-cyano-N-(3,4-dimethylphenyl)-N-methylpyridine-2-carboxamide
CID 115116809
N-(3,4-dimethylphenyl)-N-methyl-3-oxobutanamide
CID 115176241
methyl 2-oxo-2-(N,3,4-trimethylanilino)acetate
CID 115142233
N-(3,4-dimethylphenyl)-N,3-dimethylbutanamide
CID 123550338
1-[(3,4-dimethylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115181847
N-(3,4-dimethylphenyl)-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119741824
N-(2-chlorophenyl)-1-cyano-N-methylmethanethioamide
CID 131854279
N,3,4-trimethyl-N-propan-2-ylaniline
CID 117043839
ethyl 3-oxo-3-(N,3,4-trimethylanilino)propanoate
CID 115138487
3-amino-N-(3,4-dimethylphenyl)-N,2-dimethylpropanamide
CID 83535959

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(3,4-dimethylphenyl)-N-methylmethanethioamide?
The IUPAC name of 1-cyano-N-(3,4-dimethylphenyl)-N-methylmethanethioamide (CID 131854271) is 1-cyano-N-(3,4-dimethylphenyl)-N-methylmethanethioamide.
What is the SMILES notation for 1-cyano-N-(3,4-dimethylphenyl)-N-methylmethanethioamide?
The canonical SMILES for 1-cyano-N-(3,4-dimethylphenyl)-N-methylmethanethioamide is Cc1ccc(N(C)C(=S)C#N)cc1C.
What is the InChIKey of 1-cyano-N-(3,4-dimethylphenyl)-N-methylmethanethioamide?
The InChIKey is MNDSDVIGDJCVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c1-8-4-5-10(6-9(8)2)13(3)11(14)7-12/h4-6H,1-3H3.
What are the key properties of 1-cyano-N-(3,4-dimethylphenyl)-N-methylmethanethioamide?
1-cyano-N-(3,4-dimethylphenyl)-N-methylmethanethioamide has a molecular weight of 204.30 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(3,4-dimethylphenyl)-N-methylmethanethioamide is sourced from PubChem (CID 131854271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).