2-chloro-6-(3,5-dimethoxyanilino)benzenecarbothioamide

C15H15ClN2O2S — CID 62501088

IUPAC2-chloro-6-(3,5-dimethoxyanilino)benzenecarbothioamide
SMILESCOc1cc(Nc2cccc(Cl)c2C(N)=S)cc(OC)c1
InChIInChI=1S/C15H15ClN2O2S/c1-19-10-6-9(7-11(8-10)20-2)18-13-5-3-4-12(16)14(13)15(17)21/h3-8,18H,1-2H3,(H2,17,21)
InChIKeyCBWCVDJKMZWWDC-UHFFFAOYSA-N
MW322.82 g/mol
LogP3.73
Rot. Bonds5

About 2-chloro-6-(3,5-dimethoxyanilino)benzenecarbothioamide

2-chloro-6-(3,5-dimethoxyanilino)benzenecarbothioamide (PubChem CID 62501088) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is 2-chloro-6-(3,5-dimethoxyanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(3,5-dimethoxyanilino)benzenecarbothioamide
PubChem CID62501088
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC Name2-chloro-6-(3,5-dimethoxyanilino)benzenecarbothioamide
SMILESCOc1cc(Nc2cccc(Cl)c2C(N)=S)cc(OC)c1
InChIInChI=1S/C15H15ClN2O2S/c1-19-10-6-9(7-11(8-10)20-2)18-13-5-3-4-12(16)14(13)15(17)21/h3-8,18H,1-2H3,(H2,17,21)
InChIKeyCBWCVDJKMZWWDC-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

2-chloro-6-(3-ethoxyanilino)benzenecarbothioamide
CID 62497351
2-chloro-6-(3,5-dimethoxyphenoxy)benzenecarbothioamide
CID 62497559
2-chloro-6-(3-chloro-4-methylanilino)benzenecarbothioamide
CID 62501590
2-chloro-6-(2-methoxy-5-methylanilino)benzenecarbothioamide
CID 62501918
2-fluoro-6-(3-methoxyanilino)benzenecarbothioamide
CID 79513512
2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzenecarbothioamide
CID 103414359
3-(2-carbamothioyl-3-chloroanilino)benzamide
CID 107811431
2-chloro-6-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 62501422
2-chloro-6-(4-methoxyphenoxy)benzenecarbothioamide
CID 62497049
2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide
CID 62501097
2-(3-chloro-4-methoxyanilino)-6-fluorobenzenecarbothioamide
CID 79513674
2-chloro-6-(3-chloro-2-fluoroanilino)benzenecarbothioamide
CID 62502117

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3,5-dimethoxyanilino)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(3,5-dimethoxyanilino)benzenecarbothioamide (CID 62501088) is 2-chloro-6-(3,5-dimethoxyanilino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(3,5-dimethoxyanilino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(3,5-dimethoxyanilino)benzenecarbothioamide is COc1cc(Nc2cccc(Cl)c2C(N)=S)cc(OC)c1.
What is the InChIKey of 2-chloro-6-(3,5-dimethoxyanilino)benzenecarbothioamide?
The InChIKey is CBWCVDJKMZWWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c1-19-10-6-9(7-11(8-10)20-2)18-13-5-3-4-12(16)14(13)15(17)21/h3-8,18H,1-2H3,(H2,17,21).
What are the key properties of 2-chloro-6-(3,5-dimethoxyanilino)benzenecarbothioamide?
2-chloro-6-(3,5-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 2-chloro-6-(3,5-dimethoxyanilino)benzenecarbothioamide is sourced from PubChem (CID 62501088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).