2-chloro-4-(2-methoxyanilino)benzenecarbothioamide

C14H13ClN2OS — CID 55154327

IUPAC2-chloro-4-(2-methoxyanilino)benzenecarbothioamide
SMILESCOc1ccccc1Nc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C14H13ClN2OS/c1-18-13-5-3-2-4-12(13)17-9-6-7-10(14(16)19)11(15)8-9/h2-8,17H,1H3,(H2,16,19)
InChIKeyWVWNXKJMWGRCBB-UHFFFAOYSA-N
MW292.79 g/mol
LogP3.73
Rot. Bonds4

About 2-chloro-4-(2-methoxyanilino)benzenecarbothioamide

2-chloro-4-(2-methoxyanilino)benzenecarbothioamide (PubChem CID 55154327) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is 2-chloro-4-(2-methoxyanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(2-methoxyanilino)benzenecarbothioamide
PubChem CID55154327
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name2-chloro-4-(2-methoxyanilino)benzenecarbothioamide
SMILESCOc1ccccc1Nc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C14H13ClN2OS/c1-18-13-5-3-2-4-12(13)17-9-6-7-10(14(16)19)11(15)8-9/h2-8,17H,1H3,(H2,16,19)
InChIKeyWVWNXKJMWGRCBB-UHFFFAOYSA-N
XLogP3.73
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 53.73
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-4-(2-fluoroanilino)benzenecarbothioamide
CID 55152057
2-(3-chloro-4-methoxyanilino)-5-fluorobenzenecarbothioamide
CID 63674872
4-bromo-2-(2-methoxyanilino)benzenecarbothioamide
CID 114902588
2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide
CID 62948950
4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide
CID 115367799
2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 82867903
2-(3-chloro-4-methoxyanilino)-6-fluorobenzenecarbothioamide
CID 79513674
1-N,3-N-bis(2-methoxyphenyl)benzene-1,3-diamine
CID 19024304
4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide
CID 62948625
2-chloro-4-(3-iodoanilino)benzenecarbothioamide
CID 62948621
5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
CID 62494355
4-(4-bromoanilino)-2-chlorobenzenecarbothioamide
CID 62949118

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-methoxyanilino)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(2-methoxyanilino)benzenecarbothioamide (CID 55154327) is 2-chloro-4-(2-methoxyanilino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(2-methoxyanilino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(2-methoxyanilino)benzenecarbothioamide is COc1ccccc1Nc1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-methoxyanilino)benzenecarbothioamide?
The InChIKey is WVWNXKJMWGRCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c1-18-13-5-3-2-4-12(13)17-9-6-7-10(14(16)19)11(15)8-9/h2-8,17H,1H3,(H2,16,19).
What are the key properties of 2-chloro-4-(2-methoxyanilino)benzenecarbothioamide?
2-chloro-4-(2-methoxyanilino)benzenecarbothioamide has a molecular weight of 292.79 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-methoxyanilino)benzenecarbothioamide is sourced from PubChem (CID 55154327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).