5-chloro-2-(2,6-dimethoxyphenoxy)benzenecarbothioamide

C15H14ClNO3S — CID 62492869

IUPAC5-chloro-2-(2,6-dimethoxyphenoxy)benzenecarbothioamide
SMILESCOc1cccc(OC)c1Oc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C15H14ClNO3S/c1-18-12-4-3-5-13(19-2)14(12)20-11-7-6-9(16)8-10(11)15(17)21/h3-8H,1-2H3,(H2,17,21)
InChIKeyBSYGEVYTJVGCIP-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.78
Rot. Bonds5

About 5-chloro-2-(2,6-dimethoxyphenoxy)benzenecarbothioamide

5-chloro-2-(2,6-dimethoxyphenoxy)benzenecarbothioamide (PubChem CID 62492869) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is 5-chloro-2-(2,6-dimethoxyphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-(2,6-dimethoxyphenoxy)benzenecarbothioamide
PubChem CID62492869
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Name5-chloro-2-(2,6-dimethoxyphenoxy)benzenecarbothioamide
SMILESCOc1cccc(OC)c1Oc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C15H14ClNO3S/c1-18-12-4-3-5-13(19-2)14(12)20-11-7-6-9(16)8-10(11)15(17)21/h3-8H,1-2H3,(H2,17,21)
InChIKeyBSYGEVYTJVGCIP-UHFFFAOYSA-N
XLogP3.78
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-chloro-2-(2,6-dimethoxyphenoxy)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide
CID 63520511
5-chloro-2-(2,3,6-trimethylphenoxy)benzenecarbothioamide
CID 63517915
2-chloro-6-(2,6-dimethoxyphenoxy)benzenecarbothioamide
CID 62495368
5-chloro-2-(2,4,5-trichlorophenoxy)benzenecarbothioamide
CID 63519450
2-(2-bromo-4-chlorophenoxy)benzenecarbothioamide
CID 28602334
5-chloro-2-(2,3-dimethoxyphenyl)aniline
CID 82794309
5-chloro-2-(4-ethylphenoxy)benzenecarbothioamide
CID 63518243
5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 62493688
2-(5-bromo-2-methoxyanilino)-5-chlorobenzenecarbothioamide
CID 63518556
5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
CID 62494355
5-chloro-2-[2-(2-ethoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20993126
5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide
CID 114892206

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2,6-dimethoxyphenoxy)benzenecarbothioamide?
The IUPAC name of 5-chloro-2-(2,6-dimethoxyphenoxy)benzenecarbothioamide (CID 62492869) is 5-chloro-2-(2,6-dimethoxyphenoxy)benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-(2,6-dimethoxyphenoxy)benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-(2,6-dimethoxyphenoxy)benzenecarbothioamide is COc1cccc(OC)c1Oc1ccc(Cl)cc1C(N)=S.
What is the InChIKey of 5-chloro-2-(2,6-dimethoxyphenoxy)benzenecarbothioamide?
The InChIKey is BSYGEVYTJVGCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c1-18-12-4-3-5-13(19-2)14(12)20-11-7-6-9(16)8-10(11)15(17)21/h3-8H,1-2H3,(H2,17,21).
What are the key properties of 5-chloro-2-(2,6-dimethoxyphenoxy)benzenecarbothioamide?
5-chloro-2-(2,6-dimethoxyphenoxy)benzenecarbothioamide has a molecular weight of 323.80 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,6-dimethoxyphenoxy)benzenecarbothioamide is sourced from PubChem (CID 62492869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).