2-methyl-4-(2-methylsulfanylanilino)benzenecarbothioamide

C15H16N2S2 — CID 107644943

IUPAC2-methyl-4-(2-methylsulfanylanilino)benzenecarbothioamide
SMILESCSc1ccccc1Nc1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C15H16N2S2/c1-10-9-11(7-8-12(10)15(16)18)17-13-5-3-4-6-14(13)19-2/h3-9,17H,1-2H3,(H2,16,18)
InChIKeyVEQXTSVHGYMGAP-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.09
Rot. Bonds4

About 2-methyl-4-(2-methylsulfanylanilino)benzenecarbothioamide

2-methyl-4-(2-methylsulfanylanilino)benzenecarbothioamide (PubChem CID 107644943) has the molecular formula C15H16N2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-methyl-4-(2-methylsulfanylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-(2-methylsulfanylanilino)benzenecarbothioamide
PubChem CID107644943
Molecular FormulaC15H16N2S2
Molecular Weight288.44 g/mol
Exact Mass288.08
IUPAC Name2-methyl-4-(2-methylsulfanylanilino)benzenecarbothioamide
SMILESCSc1ccccc1Nc1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C15H16N2S2/c1-10-9-11(7-8-12(10)15(16)18)17-13-5-3-4-6-14(13)19-2/h3-9,17H,1-2H3,(H2,16,18)
InChIKeyVEQXTSVHGYMGAP-UHFFFAOYSA-N
XLogP4.09
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-4-(2-methylsulfanylanilino)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-fluoroanilino)-2-methylbenzenecarbothioamide
CID 81279277
2-methyl-4-(2-propan-2-ylanilino)benzenecarbothioamide
CID 81279604
4-methyl-2-(2-methylsulfanylanilino)benzenecarbothioamide
CID 107644930
2-methyl-4-(3-methylanilino)benzenecarbothioamide
CID 81279626
4-methoxy-2-(2-methylsulfanylanilino)benzenecarbothioamide
CID 107644924
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250
4-(4-carbamothioyl-3-methylanilino)benzamide
CID 81279521
4-(2,6-difluoro-3-methylanilino)-2-methylbenzenecarbothioamide
CID 82818839
2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81279004
2-methyl-4-[(1-methylpyrazol-4-yl)amino]benzenecarbothioamide
CID 81276848
4-[(5-fluoro-3-pyridinyl)amino]-2-methylbenzenecarbothioamide
CID 114254846
2-chloro-4-(2-fluoroanilino)benzenecarbothioamide
CID 55152057

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylsulfanylanilino)benzenecarbothioamide?
The IUPAC name of 2-methyl-4-(2-methylsulfanylanilino)benzenecarbothioamide (CID 107644943) is 2-methyl-4-(2-methylsulfanylanilino)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-(2-methylsulfanylanilino)benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-(2-methylsulfanylanilino)benzenecarbothioamide is CSc1ccccc1Nc1ccc(C(N)=S)c(C)c1.
What is the InChIKey of 2-methyl-4-(2-methylsulfanylanilino)benzenecarbothioamide?
The InChIKey is VEQXTSVHGYMGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S2/c1-10-9-11(7-8-12(10)15(16)18)17-13-5-3-4-6-14(13)19-2/h3-9,17H,1-2H3,(H2,16,18).
What are the key properties of 2-methyl-4-(2-methylsulfanylanilino)benzenecarbothioamide?
2-methyl-4-(2-methylsulfanylanilino)benzenecarbothioamide has a molecular weight of 288.44 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylsulfanylanilino)benzenecarbothioamide is sourced from PubChem (CID 107644943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).