3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide

C15H15ClN2O2S — CID 63086601

IUPAC3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide
SMILESCOc1ccc(Nc2ccc(C(N)=S)cc2Cl)cc1OC
InChIInChI=1S/C15H15ClN2O2S/c1-19-13-6-4-10(8-14(13)20-2)18-12-5-3-9(15(17)21)7-11(12)16/h3-8,18H,1-2H3,(H2,17,21)
InChIKeyHRZKRMCVRUYTSD-UHFFFAOYSA-N
MW322.82 g/mol
LogP3.73
Rot. Bonds5

About 3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide

3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide (PubChem CID 63086601) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is 3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide
PubChem CID63086601
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC Name3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide
SMILESCOc1ccc(Nc2ccc(C(N)=S)cc2Cl)cc1OC
InChIInChI=1S/C15H15ClN2O2S/c1-19-13-6-4-10(8-14(13)20-2)18-12-5-3-9(15(17)21)7-11(12)16/h3-8,18H,1-2H3,(H2,17,21)
InChIKeyHRZKRMCVRUYTSD-UHFFFAOYSA-N
XLogP3.73
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 53.73
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

3-chloro-4-(4-methylanilino)benzenecarbothioamide
CID 63086941
3-chloro-4-(4-fluoro-2-methoxyanilino)benzenecarbothioamide
CID 63087463
3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 63520651
4-(4-tert-butylanilino)-3-chlorobenzenecarbothioamide
CID 63513244
3-chloro-4-(3,4-difluoroanilino)benzenecarbothioamide
CID 63087780
3-chloro-4-(3,5-dichloroanilino)benzenecarbothioamide
CID 63517995
3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide
CID 63520106
2-(3-chloro-4-methoxyanilino)-5-fluorobenzenecarbothioamide
CID 63674872
3-amino-4-(3,4-dimethoxyanilino)benzamide
CID 43448410
5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
CID 62494355
3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 106261370
3-chloro-4-(2-chloro-4-iodoanilino)benzenecarbothioamide
CID 107606743

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide (CID 63086601) is 3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide is COc1ccc(Nc2ccc(C(N)=S)cc2Cl)cc1OC.
What is the InChIKey of 3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide?
The InChIKey is HRZKRMCVRUYTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c1-19-13-6-4-10(8-14(13)20-2)18-12-5-3-9(15(17)21)7-11(12)16/h3-8,18H,1-2H3,(H2,17,21).
What are the key properties of 3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide?
3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide has a molecular weight of 322.82 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide is sourced from PubChem (CID 63086601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).