3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzenecarbothioamide

C15H13ClFNO2S — CID 20989280

IUPAC3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzenecarbothioamide
SMILESCOc1cc(C(N)=S)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C15H13ClFNO2S/c1-19-13-7-10(15(18)21)6-11(16)14(13)20-8-9-4-2-3-5-12(9)17/h2-7H,8H2,1H3,(H2,18,21)
InChIKeyMWYNPXRLZMEHQG-UHFFFAOYSA-N
MW325.79 g/mol
LogP3.70
Rot. Bonds5

About 3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzenecarbothioamide

3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzenecarbothioamide (PubChem CID 20989280) has the molecular formula C15H13ClFNO2S and a molecular weight of 325.79 g/mol. Its IUPAC name is 3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzenecarbothioamide
PubChem CID20989280
Molecular FormulaC15H13ClFNO2S
Molecular Weight325.79 g/mol
Exact Mass325.03
IUPAC Name3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzenecarbothioamide
SMILESCOc1cc(C(N)=S)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C15H13ClFNO2S/c1-19-13-7-10(15(18)21)6-11(16)14(13)20-8-9-4-2-3-5-12(9)17/h2-7H,8H2,1H3,(H2,18,21)
InChIKeyMWYNPXRLZMEHQG-UHFFFAOYSA-N
XLogP3.70
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzenecarbothioamide 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

3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzoic acid
CID 8707053
3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 61389088
3,5-dichloro-4-[(2-fluorophenyl)methoxy]benzamide
CID 91682781
3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate
CID 8707056
3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide
CID 20985456
[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
CID 1261044
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17288950
4-[(2-chloro-3-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 115982909
3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide
CID 22685956
3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20989285
3-chloro-5-methoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
CID 20985944
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17293113

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzenecarbothioamide (CID 20989280) is 3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzenecarbothioamide is COc1cc(C(N)=S)cc(Cl)c1OCc1ccccc1F.
What is the InChIKey of 3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzenecarbothioamide?
The InChIKey is MWYNPXRLZMEHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2S/c1-19-13-7-10(15(18)21)6-11(16)14(13)20-8-9-4-2-3-5-12(9)17/h2-7H,8H2,1H3,(H2,18,21).
What are the key properties of 3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzenecarbothioamide?
3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzenecarbothioamide has a molecular weight of 325.79 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzenecarbothioamide is sourced from PubChem (CID 20989280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).