2-(4-chloro-2-methoxy-5-methylanilino)-4-methylbenzenecarbothioamide

C16H17ClN2OS — CID 63513071

IUPAC2-(4-chloro-2-methoxy-5-methylanilino)-4-methylbenzenecarbothioamide
SMILESCOc1cc(Cl)c(C)cc1Nc1cc(C)ccc1C(N)=S
InChIInChI=1S/C16H17ClN2OS/c1-9-4-5-11(16(18)21)13(6-9)19-14-7-10(2)12(17)8-15(14)20-3/h4-8,19H,1-3H3,(H2,18,21)
InChIKeyOUUDVFDFXMDPTI-UHFFFAOYSA-N
MW320.85 g/mol
LogP4.34
Rot. Bonds4

About 2-(4-chloro-2-methoxy-5-methylanilino)-4-methylbenzenecarbothioamide

2-(4-chloro-2-methoxy-5-methylanilino)-4-methylbenzenecarbothioamide (PubChem CID 63513071) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 2-(4-chloro-2-methoxy-5-methylanilino)-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(4-chloro-2-methoxy-5-methylanilino)-4-methylbenzenecarbothioamide
PubChem CID63513071
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name2-(4-chloro-2-methoxy-5-methylanilino)-4-methylbenzenecarbothioamide
SMILESCOc1cc(Cl)c(C)cc1Nc1cc(C)ccc1C(N)=S
InChIInChI=1S/C16H17ClN2OS/c1-9-4-5-11(16(18)21)13(6-9)19-14-7-10(2)12(17)8-15(14)20-3/h4-8,19H,1-3H3,(H2,18,21)
InChIKeyOUUDVFDFXMDPTI-UHFFFAOYSA-N
XLogP4.34
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.34
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

3-bromo-4-(4-chloro-2-methoxy-5-methylanilino)benzenecarbothioamide
CID 82786859
4-(4-chloro-2-methoxy-5-methylanilino)pyridine-2-carbothioamide
CID 62924493
2-(4-bromo-3-methoxyanilino)-4-methylbenzenecarbothioamide
CID 82867658
2-chloro-6-(2-methoxy-5-methylanilino)benzenecarbothioamide
CID 62501918
4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 104727270
3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3-sulfanylidenepropanamide
CID 28942379
4-bromo-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 114903509
N-(2-amino-5-methylphenyl)-N'-(4-chloro-2-methoxy-5-methylphenyl)oxamide
CID 108532479
4-methoxy-2-(4-methylanilino)benzenecarbothioamide
CID 81306668
4-chloro-2-N-(4-chloro-2-methoxy-5-methylphenyl)benzene-1,2-diamine
CID 115468524
2-N-(2-methoxy-4,5-dimethylphenyl)-4-methylbenzene-1,2-diamine
CID 115126204
2-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide
CID 104723833

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methoxy-5-methylanilino)-4-methylbenzenecarbothioamide?
The IUPAC name of 2-(4-chloro-2-methoxy-5-methylanilino)-4-methylbenzenecarbothioamide (CID 63513071) is 2-(4-chloro-2-methoxy-5-methylanilino)-4-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(4-chloro-2-methoxy-5-methylanilino)-4-methylbenzenecarbothioamide?
The canonical SMILES for 2-(4-chloro-2-methoxy-5-methylanilino)-4-methylbenzenecarbothioamide is COc1cc(Cl)c(C)cc1Nc1cc(C)ccc1C(N)=S.
What is the InChIKey of 2-(4-chloro-2-methoxy-5-methylanilino)-4-methylbenzenecarbothioamide?
The InChIKey is OUUDVFDFXMDPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-9-4-5-11(16(18)21)13(6-9)19-14-7-10(2)12(17)8-15(14)20-3/h4-8,19H,1-3H3,(H2,18,21).
What are the key properties of 2-(4-chloro-2-methoxy-5-methylanilino)-4-methylbenzenecarbothioamide?
2-(4-chloro-2-methoxy-5-methylanilino)-4-methylbenzenecarbothioamide has a molecular weight of 320.85 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methoxy-5-methylanilino)-4-methylbenzenecarbothioamide is sourced from PubChem (CID 63513071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).