2-methyl-4-(methylamino)benzenecarbothioamide

C9H12N2S — CID 81279250

IUPAC2-methyl-4-(methylamino)benzenecarbothioamide
SMILESCNc1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C9H12N2S/c1-6-5-7(11-2)3-4-8(6)9(10)12/h3-5,11H,1-2H3,(H2,10,12)
InChIKeyHFMKIQKQLAGZQE-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.67
Rot. Bonds2

About 2-methyl-4-(methylamino)benzenecarbothioamide

2-methyl-4-(methylamino)benzenecarbothioamide (PubChem CID 81279250) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 2-methyl-4-(methylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-(methylamino)benzenecarbothioamide
PubChem CID81279250
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name2-methyl-4-(methylamino)benzenecarbothioamide
SMILESCNc1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C9H12N2S/c1-6-5-7(11-2)3-4-8(6)9(10)12/h3-5,11H,1-2H3,(H2,10,12)
InChIKeyHFMKIQKQLAGZQE-UHFFFAOYSA-N
XLogP1.67
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81279004
4-(4-carbamothioyl-3-methylanilino)benzamide
CID 81279521
2-methyl-4-(3-methylanilino)benzenecarbothioamide
CID 81279626
2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide
CID 81278451
2-methyl-4-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 81276367
4-(cyclopentylamino)-2-methylbenzenecarbothioamide
CID 81278916
4-[(5-fluoro-3-pyridinyl)amino]-2-methylbenzenecarbothioamide
CID 114254846
4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide
CID 81278832
2-methyl-4-[(4-methylphenyl)methylamino]benzenecarbothioamide
CID 81278781
2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide
CID 81277688
4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methylbenzenecarbothioamide
CID 81276192
4-[(3,5-dimethylcyclohexyl)amino]-2-methylbenzenecarbothioamide
CID 81277614

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(methylamino)benzenecarbothioamide?
The IUPAC name of 2-methyl-4-(methylamino)benzenecarbothioamide (CID 81279250) is 2-methyl-4-(methylamino)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-(methylamino)benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-(methylamino)benzenecarbothioamide is CNc1ccc(C(N)=S)c(C)c1.
What is the InChIKey of 2-methyl-4-(methylamino)benzenecarbothioamide?
The InChIKey is HFMKIQKQLAGZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-6-5-7(11-2)3-4-8(6)9(10)12/h3-5,11H,1-2H3,(H2,10,12).
What are the key properties of 2-methyl-4-(methylamino)benzenecarbothioamide?
2-methyl-4-(methylamino)benzenecarbothioamide has a molecular weight of 180.28 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(methylamino)benzenecarbothioamide is sourced from PubChem (CID 81279250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).