2-chloro-6-(2-methoxy-5-methylanilino)benzenecarbothioamide

C15H15ClN2OS — CID 62501918

IUPAC2-chloro-6-(2-methoxy-5-methylanilino)benzenecarbothioamide
SMILESCOc1ccc(C)cc1Nc1cccc(Cl)c1C(N)=S
InChIInChI=1S/C15H15ClN2OS/c1-9-6-7-13(19-2)12(8-9)18-11-5-3-4-10(16)14(11)15(17)20/h3-8,18H,1-2H3,(H2,17,20)
InChIKeyHACWLGAMDQDCBZ-UHFFFAOYSA-N
MW306.82 g/mol
LogP4.03
Rot. Bonds4

About 2-chloro-6-(2-methoxy-5-methylanilino)benzenecarbothioamide

2-chloro-6-(2-methoxy-5-methylanilino)benzenecarbothioamide (PubChem CID 62501918) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is 2-chloro-6-(2-methoxy-5-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(2-methoxy-5-methylanilino)benzenecarbothioamide
PubChem CID62501918
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Name2-chloro-6-(2-methoxy-5-methylanilino)benzenecarbothioamide
SMILESCOc1ccc(C)cc1Nc1cccc(Cl)c1C(N)=S
InChIInChI=1S/C15H15ClN2OS/c1-9-6-7-13(19-2)12(8-9)18-11-5-3-4-10(16)14(11)15(17)20/h3-8,18H,1-2H3,(H2,17,20)
InChIKeyHACWLGAMDQDCBZ-UHFFFAOYSA-N
XLogP4.03
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 54.03
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

2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzenecarbothioamide
CID 103414359
2-chloro-6-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 62501422
2-chloro-6-(3,5-dimethoxyanilino)benzenecarbothioamide
CID 62501088
1-(2,3-dichlorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 971408
2-[2-(2-methoxy-5-methylanilino)-6-methylphenyl]-N-(2-methoxy-5-methylphenyl)-3-methylaniline
CID 101202824
2-(4-chloro-2-methoxy-5-methylanilino)-4-methylbenzenecarbothioamide
CID 63513071
1-(3-chloro-2-fluorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 53488642
2-chloro-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide
CID 62501593
2-chloro-6-(3-chloro-4-methylanilino)benzenecarbothioamide
CID 62501590
2-chloro-6-(3-chloro-2-fluoroanilino)benzenecarbothioamide
CID 62502117
3-bromo-4-(2-methoxy-5-methylanilino)benzenecarbothioamide
CID 82804996
2-(3-chloro-4-methoxyanilino)-6-fluorobenzenecarbothioamide
CID 79513674

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2-methoxy-5-methylanilino)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(2-methoxy-5-methylanilino)benzenecarbothioamide (CID 62501918) is 2-chloro-6-(2-methoxy-5-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(2-methoxy-5-methylanilino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(2-methoxy-5-methylanilino)benzenecarbothioamide is COc1ccc(C)cc1Nc1cccc(Cl)c1C(N)=S.
What is the InChIKey of 2-chloro-6-(2-methoxy-5-methylanilino)benzenecarbothioamide?
The InChIKey is HACWLGAMDQDCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c1-9-6-7-13(19-2)12(8-9)18-11-5-3-4-10(16)14(11)15(17)20/h3-8,18H,1-2H3,(H2,17,20).
What are the key properties of 2-chloro-6-(2-methoxy-5-methylanilino)benzenecarbothioamide?
2-chloro-6-(2-methoxy-5-methylanilino)benzenecarbothioamide has a molecular weight of 306.82 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2-methoxy-5-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 62501918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).