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

C15H13ClFNO2S — CID 102616116

IUPAC4-[(2-chloro-5-fluorophenyl)methoxy]-3-methoxybenzenecarbothioamide
SMILESCOc1cc(C(N)=S)ccc1OCc1cc(F)ccc1Cl
InChIInChI=1S/C15H13ClFNO2S/c1-19-14-7-9(15(18)21)2-5-13(14)20-8-10-6-11(17)3-4-12(10)16/h2-7H,8H2,1H3,(H2,18,21)
InChIKeyUYGVCMUVASSXFN-UHFFFAOYSA-N
MW325.79 g/mol
LogP3.70
Rot. Bonds5

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

4-[(2-chloro-5-fluorophenyl)methoxy]-3-methoxybenzenecarbothioamide (PubChem CID 102616116) has the molecular formula C15H13ClFNO2S and a molecular weight of 325.79 g/mol. Its IUPAC name is 4-[(2-chloro-5-fluorophenyl)methoxy]-3-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-[(2-chloro-5-fluorophenyl)methoxy]-3-methoxybenzenecarbothioamide
PubChem CID102616116
Molecular FormulaC15H13ClFNO2S
Molecular Weight325.79 g/mol
Exact Mass325.03
IUPAC Name4-[(2-chloro-5-fluorophenyl)methoxy]-3-methoxybenzenecarbothioamide
SMILESCOc1cc(C(N)=S)ccc1OCc1cc(F)ccc1Cl
InChIInChI=1S/C15H13ClFNO2S/c1-19-14-7-9(15(18)21)2-5-13(14)20-8-10-6-11(17)3-4-12(10)16/h2-7H,8H2,1H3,(H2,18,21)
InChIKeyUYGVCMUVASSXFN-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 4-[(2-chloro-5-fluorophenyl)methoxy]-3-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-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide
CID 102616119
4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 60969992
(1S)-1-[4-[(2-chloro-5-fluorophenyl)methoxy]-3-methoxyphenyl]ethanol
CID 102616497
[3-[(2-chloro-5-fluorophenyl)methoxy]-4-methoxyphenyl]methanamine
CID 102615150
3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide
CID 20991411
2-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-1-chloro-4-fluorobenzene
CID 102616583
4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxybenzohydrazide
CID 91681857
4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 43658000
1-[3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]phenyl]ethanone
CID 102616154
(1R)-1-[2-[(2-chloro-5-fluorophenyl)methoxy]-5-fluorophenyl]ethanol
CID 102616518
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
CID 20988219
3-methoxy-4-phenylmethoxybenzenecarbothioamide
CID 7745260

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-fluorophenyl)methoxy]-3-methoxybenzenecarbothioamide?
The IUPAC name of 4-[(2-chloro-5-fluorophenyl)methoxy]-3-methoxybenzenecarbothioamide (CID 102616116) is 4-[(2-chloro-5-fluorophenyl)methoxy]-3-methoxybenzenecarbothioamide.
What is the SMILES notation for 4-[(2-chloro-5-fluorophenyl)methoxy]-3-methoxybenzenecarbothioamide?
The canonical SMILES for 4-[(2-chloro-5-fluorophenyl)methoxy]-3-methoxybenzenecarbothioamide is COc1cc(C(N)=S)ccc1OCc1cc(F)ccc1Cl.
What is the InChIKey of 4-[(2-chloro-5-fluorophenyl)methoxy]-3-methoxybenzenecarbothioamide?
The InChIKey is UYGVCMUVASSXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2S/c1-19-14-7-9(15(18)21)2-5-13(14)20-8-10-6-11(17)3-4-12(10)16/h2-7H,8H2,1H3,(H2,18,21).
What are the key properties of 4-[(2-chloro-5-fluorophenyl)methoxy]-3-methoxybenzenecarbothioamide?
4-[(2-chloro-5-fluorophenyl)methoxy]-3-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 4-[(2-chloro-5-fluorophenyl)methoxy]-3-methoxybenzenecarbothioamide is sourced from PubChem (CID 102616116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).