3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide

C13H9ClFNOS — CID 63087309

IUPAC3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C13H9ClFNOS/c14-11-7-8(13(16)18)1-6-12(11)17-10-4-2-9(15)3-5-10/h1-7H,(H2,16,18)
InChIKeyKIGYFCLTBWHICT-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.91
Rot. Bonds3

About 3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide

3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide (PubChem CID 63087309) has the molecular formula C13H9ClFNOS and a molecular weight of 281.74 g/mol. Its IUPAC name is 3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide
PubChem CID63087309
Molecular FormulaC13H9ClFNOS
Molecular Weight281.74 g/mol
Exact Mass281.01
IUPAC Name3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C13H9ClFNOS/c14-11-7-8(13(16)18)1-6-12(11)17-10-4-2-9(15)3-5-10/h1-7H,(H2,16,18)
InChIKeyKIGYFCLTBWHICT-UHFFFAOYSA-N
XLogP3.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-4-(4-fluorophenoxy)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

3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide
CID 55256885
3-chloro-4-phenoxybenzenecarbothioamide
CID 63087310
3-chloro-4-naphthalen-2-yloxybenzenecarbothioamide
CID 63519460
4-(2,5-difluorophenoxy)benzenecarbothioamide
CID 63269381
4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide
CID 82717287
4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide
CID 43658043
2-(4-carbamothioyl-2-chlorophenoxy)benzamide
CID 63088987
3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide
CID 102616119
3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide
CID 43658009
4-(2,3-difluorophenoxy)benzenecarbothioamide
CID 63038333
4-(2-chloro-4-fluorophenoxy)-3-(4-fluorophenoxy)aniline
CID 139337332
4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 60969992

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide (CID 63087309) is 3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide is NC(=S)c1ccc(Oc2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide?
The InChIKey is KIGYFCLTBWHICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNOS/c14-11-7-8(13(16)18)1-6-12(11)17-10-4-2-9(15)3-5-10/h1-7H,(H2,16,18).
What are the key properties of 3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide?
3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide has a molecular weight of 281.74 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide is sourced from PubChem (CID 63087309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).