3-methyl-4-(3-methylsulfanylanilino)benzenecarbothioamide

C15H16N2S2 — CID 54934143

IUPAC3-methyl-4-(3-methylsulfanylanilino)benzenecarbothioamide
SMILESCSc1cccc(Nc2ccc(C(N)=S)cc2C)c1
InChIInChI=1S/C15H16N2S2/c1-10-8-11(15(16)18)6-7-14(10)17-12-4-3-5-13(9-12)19-2/h3-9,17H,1-2H3,(H2,16,18)
InChIKeyWRBGRSCXRATIDD-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.09
Rot. Bonds4

About 3-methyl-4-(3-methylsulfanylanilino)benzenecarbothioamide

3-methyl-4-(3-methylsulfanylanilino)benzenecarbothioamide (PubChem CID 54934143) has the molecular formula C15H16N2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 3-methyl-4-(3-methylsulfanylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-(3-methylsulfanylanilino)benzenecarbothioamide
PubChem CID54934143
Molecular FormulaC15H16N2S2
Molecular Weight288.44 g/mol
Exact Mass288.08
IUPAC Name3-methyl-4-(3-methylsulfanylanilino)benzenecarbothioamide
SMILESCSc1cccc(Nc2ccc(C(N)=S)cc2C)c1
InChIInChI=1S/C15H16N2S2/c1-10-8-11(15(16)18)6-7-14(10)17-12-4-3-5-13(9-12)19-2/h3-9,17H,1-2H3,(H2,16,18)
InChIKeyWRBGRSCXRATIDD-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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methylsulfanylanilino)benzenecarbothioamide?
The IUPAC name of 3-methyl-4-(3-methylsulfanylanilino)benzenecarbothioamide (CID 54934143) is 3-methyl-4-(3-methylsulfanylanilino)benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-(3-methylsulfanylanilino)benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-(3-methylsulfanylanilino)benzenecarbothioamide is CSc1cccc(Nc2ccc(C(N)=S)cc2C)c1.
What is the InChIKey of 3-methyl-4-(3-methylsulfanylanilino)benzenecarbothioamide?
The InChIKey is WRBGRSCXRATIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S2/c1-10-8-11(15(16)18)6-7-14(10)17-12-4-3-5-13(9-12)19-2/h3-9,17H,1-2H3,(H2,16,18).
What are the key properties of 3-methyl-4-(3-methylsulfanylanilino)benzenecarbothioamide?
3-methyl-4-(3-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 3-methyl-4-(3-methylsulfanylanilino)benzenecarbothioamide is sourced from PubChem (CID 54934143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).