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

C15H16N2S2 — CID 107644930

IUPAC4-methyl-2-(2-methylsulfanylanilino)benzenecarbothioamide
SMILESCSc1ccccc1Nc1cc(C)ccc1C(N)=S
InChIInChI=1S/C15H16N2S2/c1-10-7-8-11(15(16)18)13(9-10)17-12-5-3-4-6-14(12)19-2/h3-9,17H,1-2H3,(H2,16,18)
InChIKeySAPYDOREELFTJL-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.09
Rot. Bonds4

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

4-methyl-2-(2-methylsulfanylanilino)benzenecarbothioamide (PubChem CID 107644930) has the molecular formula C15H16N2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 4-methyl-2-(2-methylsulfanylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-2-(2-methylsulfanylanilino)benzenecarbothioamide
PubChem CID107644930
Molecular FormulaC15H16N2S2
Molecular Weight288.44 g/mol
Exact Mass288.08
IUPAC Name4-methyl-2-(2-methylsulfanylanilino)benzenecarbothioamide
SMILESCSc1ccccc1Nc1cc(C)ccc1C(N)=S
InChIInChI=1S/C15H16N2S2/c1-10-7-8-11(15(16)18)13(9-10)17-12-5-3-4-6-14(12)19-2/h3-9,17H,1-2H3,(H2,16,18)
InChIKeySAPYDOREELFTJL-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'}

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Related Compounds

2-[2-(difluoromethylsulfanyl)anilino]-4-methylbenzenecarbothioamide
CID 63519733
4-methoxy-2-(2-methylsulfanylanilino)benzenecarbothioamide
CID 107644924
2-methyl-4-(2-methylsulfanylanilino)benzenecarbothioamide
CID 107644943
2-(2,6-difluoroanilino)-4-methylbenzenecarbothioamide
CID 62309240
4-methyl-2-(quinolin-8-ylamino)benzenecarbothioamide
CID 62309061
4-methyl-2-(methylamino)benzenecarbothioamide
CID 62309052
2-[2-(difluoromethoxy)anilino]-5-methylbenzenecarbothioamide
CID 107928513
2-(4-chloro-2-methoxy-5-methylanilino)-4-methylbenzenecarbothioamide
CID 63513071
4-methyl-2-[(2-methylpyrazol-3-yl)amino]benzenecarbothioamide
CID 62301430
2-[1-(furan-2-yl)ethylamino]-4-methylbenzenecarbothioamide
CID 55057358
N-(5-bromo-2-carbamothioylphenyl)-2-methylsulfanylbenzamide
CID 107798777
4-methyl-2-(3-methylpentan-2-ylamino)benzenecarbothioamide
CID 62302433

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-methylsulfanylanilino)benzenecarbothioamide?
The IUPAC name of 4-methyl-2-(2-methylsulfanylanilino)benzenecarbothioamide (CID 107644930) is 4-methyl-2-(2-methylsulfanylanilino)benzenecarbothioamide.
What is the SMILES notation for 4-methyl-2-(2-methylsulfanylanilino)benzenecarbothioamide?
The canonical SMILES for 4-methyl-2-(2-methylsulfanylanilino)benzenecarbothioamide is CSc1ccccc1Nc1cc(C)ccc1C(N)=S.
What is the InChIKey of 4-methyl-2-(2-methylsulfanylanilino)benzenecarbothioamide?
The InChIKey is SAPYDOREELFTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S2/c1-10-7-8-11(15(16)18)13(9-10)17-12-5-3-4-6-14(12)19-2/h3-9,17H,1-2H3,(H2,16,18).
What are the key properties of 4-methyl-2-(2-methylsulfanylanilino)benzenecarbothioamide?
4-methyl-2-(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 4-methyl-2-(2-methylsulfanylanilino)benzenecarbothioamide is sourced from PubChem (CID 107644930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).