4-methoxy-2-(2-methylsulfanylanilino)benzenecarbothioamide

C15H16N2OS2 — CID 107644924

IUPAC4-methoxy-2-(2-methylsulfanylanilino)benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(Nc2ccccc2SC)c1
InChIInChI=1S/C15H16N2OS2/c1-18-10-7-8-11(15(16)19)13(9-10)17-12-5-3-4-6-14(12)20-2/h3-9,17H,1-2H3,(H2,16,19)
InChIKeyCWQLUCWXBFVLHF-UHFFFAOYSA-N
MW304.44 g/mol
LogP3.79
Rot. Bonds5

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

4-methoxy-2-(2-methylsulfanylanilino)benzenecarbothioamide (PubChem CID 107644924) has the molecular formula C15H16N2OS2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 4-methoxy-2-(2-methylsulfanylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name4-methoxy-2-(2-methylsulfanylanilino)benzenecarbothioamide
PubChem CID107644924
Molecular FormulaC15H16N2OS2
Molecular Weight304.44 g/mol
Exact Mass304.07
IUPAC Name4-methoxy-2-(2-methylsulfanylanilino)benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(Nc2ccccc2SC)c1
InChIInChI=1S/C15H16N2OS2/c1-18-10-7-8-11(15(16)19)13(9-10)17-12-5-3-4-6-14(12)20-2/h3-9,17H,1-2H3,(H2,16,19)
InChIKeyCWQLUCWXBFVLHF-UHFFFAOYSA-N
XLogP3.79
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(2-methylsulfanylanilino)benzenecarbothioamide
CID 107644930
2-(2-ethylanilino)-4-methoxybenzenecarbothioamide
CID 81306826
4-methoxy-2-(4-methylanilino)benzenecarbothioamide
CID 81306668
2-(2-bromo-5-fluoroanilino)-4-methoxybenzenecarbothioamide
CID 107635649
2-(3,5-dichloroanilino)-4-methoxybenzenecarbothioamide
CID 81306064
2-methyl-4-(2-methylsulfanylanilino)benzenecarbothioamide
CID 107644943
2-(3-bromoanilino)-4-methoxybenzenecarbothioamide
CID 81306666
1-(2,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea
CID 19648706
2-(2,2-dimethylhydrazinyl)-4-methoxybenzenecarbothioamide
CID 83016164
2-[2-(difluoromethylsulfanyl)anilino]-4-methylbenzenecarbothioamide
CID 63519733
4-bromo-2-(2-methoxyanilino)benzenecarbothioamide
CID 114902588
2-(2-ethyl-6-methylanilino)-4-methoxybenzenecarbothioamide
CID 81296395

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(2-methylsulfanylanilino)benzenecarbothioamide?
The IUPAC name of 4-methoxy-2-(2-methylsulfanylanilino)benzenecarbothioamide (CID 107644924) is 4-methoxy-2-(2-methylsulfanylanilino)benzenecarbothioamide.
What is the SMILES notation for 4-methoxy-2-(2-methylsulfanylanilino)benzenecarbothioamide?
The canonical SMILES for 4-methoxy-2-(2-methylsulfanylanilino)benzenecarbothioamide is COc1ccc(C(N)=S)c(Nc2ccccc2SC)c1.
What is the InChIKey of 4-methoxy-2-(2-methylsulfanylanilino)benzenecarbothioamide?
The InChIKey is CWQLUCWXBFVLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS2/c1-18-10-7-8-11(15(16)19)13(9-10)17-12-5-3-4-6-14(12)20-2/h3-9,17H,1-2H3,(H2,16,19).
What are the key properties of 4-methoxy-2-(2-methylsulfanylanilino)benzenecarbothioamide?
4-methoxy-2-(2-methylsulfanylanilino)benzenecarbothioamide has a molecular weight of 304.44 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(2-methylsulfanylanilino)benzenecarbothioamide is sourced from PubChem (CID 107644924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).