4-cyano-3-methylbenzenecarbothioamide

C9H8N2S — CID 91875267

IUPAC4-cyano-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1C#N
InChIInChI=1S/C9H8N2S/c1-6-4-7(9(11)12)2-3-8(6)5-10/h2-4H,1H3,(H2,11,12)
InChIKeyHYDFUYVMXFVTTG-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.50
Rot. Bonds1

About 4-cyano-3-methylbenzenecarbothioamide

4-cyano-3-methylbenzenecarbothioamide (PubChem CID 91875267) has the molecular formula C9H8N2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 4-cyano-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-cyano-3-methylbenzenecarbothioamide
PubChem CID91875267
Molecular FormulaC9H8N2S
Molecular Weight176.24 g/mol
Exact Mass176.04
IUPAC Name4-cyano-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1C#N
InChIInChI=1S/C9H8N2S/c1-6-4-7(9(11)12)2-3-8(6)5-10/h2-4H,1H3,(H2,11,12)
InChIKeyHYDFUYVMXFVTTG-UHFFFAOYSA-N
XLogP1.50
TPSA49.81 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 ≤ 51.50
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

O-methyl N-(4-cyano-3-methylphenyl)carbamothioate
CID 145054774
N-acetyl-4-cyano-3-methylbenzohydrazide
CID 118599345
4-carbamothioyl-2-methylbenzoic acid
CID 87194457
4-(hydroxymethyl)-2-methylbenzonitrile
CID 59460759
3-cyanobenzenecarbothioamide
CID 23279245
4-(4-aminophenyl)-2-methylbenzonitrile
CID 142273516
4-hydrazinyl-2-methylbenzonitrile;hydrochloride
CID 46915033
4-(4-hydroxy-3-methylphenyl)-2-methylbenzonitrile
CID 141464869
N-(5-carbamothioyl-2-methylphenyl)formamide
CID 64991749
4-[ethyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 60929815
2-amino-5-cyano-6-methylpyridine-3-carbothioamide
CID 12909855
2-methyl-4-methylsulfanylbenzonitrile
CID 59186105

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-methylbenzenecarbothioamide?
The IUPAC name of 4-cyano-3-methylbenzenecarbothioamide (CID 91875267) is 4-cyano-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-cyano-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-cyano-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1C#N.
What is the InChIKey of 4-cyano-3-methylbenzenecarbothioamide?
The InChIKey is HYDFUYVMXFVTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S/c1-6-4-7(9(11)12)2-3-8(6)5-10/h2-4H,1H3,(H2,11,12).
What are the key properties of 4-cyano-3-methylbenzenecarbothioamide?
4-cyano-3-methylbenzenecarbothioamide has a molecular weight of 176.24 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-methylbenzenecarbothioamide is sourced from PubChem (CID 91875267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).