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

C15H14ClNO3S — CID 62497559

IUPAC2-chloro-6-(3,5-dimethoxyphenoxy)benzenecarbothioamide
SMILESCOc1cc(OC)cc(Oc2cccc(Cl)c2C(N)=S)c1
InChIInChI=1S/C15H14ClNO3S/c1-18-9-6-10(19-2)8-11(7-9)20-13-5-3-4-12(16)14(13)15(17)21/h3-8H,1-2H3,(H2,17,21)
InChIKeySVCHRUHNAAISLX-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.78
Rot. Bonds5

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

2-chloro-6-(3,5-dimethoxyphenoxy)benzenecarbothioamide (PubChem CID 62497559) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is 2-chloro-6-(3,5-dimethoxyphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(3,5-dimethoxyphenoxy)benzenecarbothioamide
PubChem CID62497559
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Name2-chloro-6-(3,5-dimethoxyphenoxy)benzenecarbothioamide
SMILESCOc1cc(OC)cc(Oc2cccc(Cl)c2C(N)=S)c1
InChIInChI=1S/C15H14ClNO3S/c1-18-9-6-10(19-2)8-11(7-9)20-13-5-3-4-12(16)14(13)15(17)21/h3-8H,1-2H3,(H2,17,21)
InChIKeySVCHRUHNAAISLX-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'}

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Related Compounds

2-chloro-6-(4-methoxyphenoxy)benzenecarbothioamide
CID 62497049
2-chloro-6-(2,6-dimethoxyphenoxy)benzenecarbothioamide
CID 62495368
2-chloro-6-(3,5-dimethoxyanilino)benzenecarbothioamide
CID 62501088
2-(3-bromo-5-fluorophenoxy)-6-chlorobenzenecarbothioamide
CID 81332264
4-(2-carbamothioyl-3-chlorophenoxy)benzamide
CID 62495878
2-chloro-6-(1-methylpyrazol-4-yl)oxybenzenecarbothioamide
CID 116792751
2-chloro-6-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide
CID 82887239
2-(2-bromophenoxy)-6-chlorobenzenecarbothioamide
CID 55079385
3-(2-amino-3-chlorophenoxy)-5-methoxybenzamide
CID 103566422
2-chloro-6-quinolin-3-yloxybenzenecarbothioamide
CID 107387145
2-bromo-6-(3,5-dichlorophenoxy)benzenecarbothioamide
CID 114882916
2-chloro-6-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide
CID 81346149

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3,5-dimethoxyphenoxy)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(3,5-dimethoxyphenoxy)benzenecarbothioamide (CID 62497559) is 2-chloro-6-(3,5-dimethoxyphenoxy)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(3,5-dimethoxyphenoxy)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(3,5-dimethoxyphenoxy)benzenecarbothioamide is COc1cc(OC)cc(Oc2cccc(Cl)c2C(N)=S)c1.
What is the InChIKey of 2-chloro-6-(3,5-dimethoxyphenoxy)benzenecarbothioamide?
The InChIKey is SVCHRUHNAAISLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c1-18-9-6-10(19-2)8-11(7-9)20-13-5-3-4-12(16)14(13)15(17)21/h3-8H,1-2H3,(H2,17,21).
What are the key properties of 2-chloro-6-(3,5-dimethoxyphenoxy)benzenecarbothioamide?
2-chloro-6-(3,5-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 2-chloro-6-(3,5-dimethoxyphenoxy)benzenecarbothioamide is sourced from PubChem (CID 62497559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).