1-cyano-N-(3-methylphenyl)methanethioamide

C9H8N2S — CID 4569195

IUPAC1-cyano-N-(3-methylphenyl)methanethioamide
SMILESCc1cccc(NC(=S)C#N)c1
InChIInChI=1S/C9H8N2S/c1-7-3-2-4-8(5-7)11-9(12)6-10/h2-5H,1H3,(H,11,12)
InChIKeyBTOIHHHXKJFJSL-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.26
Rot. Bonds1

About 1-cyano-N-(3-methylphenyl)methanethioamide

1-cyano-N-(3-methylphenyl)methanethioamide (PubChem CID 4569195) has the molecular formula C9H8N2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 1-cyano-N-(3-methylphenyl)methanethioamide.

Molecular Properties

Compound Name1-cyano-N-(3-methylphenyl)methanethioamide
PubChem CID4569195
Molecular FormulaC9H8N2S
Molecular Weight176.24 g/mol
Exact Mass176.04
IUPAC Name1-cyano-N-(3-methylphenyl)methanethioamide
SMILESCc1cccc(NC(=S)C#N)c1
InChIInChI=1S/C9H8N2S/c1-7-3-2-4-8(5-7)11-9(12)6-10/h2-5H,1H3,(H,11,12)
InChIKeyBTOIHHHXKJFJSL-UHFFFAOYSA-N
XLogP2.26
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylanilino)but-2-enenitrile
CID 69352356
1-(2-cyanoethyl)-1-methyl-3-(3-methylphenyl)thiourea
CID 7942269
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
1,3-bis[(3-methylphenyl)carbamothioylamino]urea
CID 2823948
N-(3-methylphenyl)acetamide
CID 10843
1-anilino-3-(3-methylphenyl)thiourea
CID 8619974
1-(3-methylphenyl)-3-pyridin-4-ylthiourea
CID 19655574
2-(3-methylanilino)-2-sulfanylideneacetamide
CID 17385629
1-(3-methylphenyl)-3-prop-2-enylthiourea
CID 3492074
2-cyano-N-(3,5-dimethylphenyl)-N'-(3-methylphenyl)propanediamide
CID 144523280
1-cyano-N-(3-methylphenyl)cyclopropane-1-carboxamide
CID 80599319
N-(1-chloroethenyl)-3-methylaniline
CID 71411235

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(3-methylphenyl)methanethioamide?
The IUPAC name of 1-cyano-N-(3-methylphenyl)methanethioamide (CID 4569195) is 1-cyano-N-(3-methylphenyl)methanethioamide.
What is the SMILES notation for 1-cyano-N-(3-methylphenyl)methanethioamide?
The canonical SMILES for 1-cyano-N-(3-methylphenyl)methanethioamide is Cc1cccc(NC(=S)C#N)c1.
What is the InChIKey of 1-cyano-N-(3-methylphenyl)methanethioamide?
The InChIKey is BTOIHHHXKJFJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S/c1-7-3-2-4-8(5-7)11-9(12)6-10/h2-5H,1H3,(H,11,12).
What are the key properties of 1-cyano-N-(3-methylphenyl)methanethioamide?
1-cyano-N-(3-methylphenyl)methanethioamide has a molecular weight of 176.24 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(3-methylphenyl)methanethioamide is sourced from PubChem (CID 4569195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).