4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide

C14H10ClF2NOS — CID 63879167

IUPAC4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(COc2ccc(F)c(Cl)c2)c(F)c1
InChIInChI=1S/C14H10ClF2NOS/c15-11-6-10(3-4-12(11)16)19-7-9-2-1-8(14(18)20)5-13(9)17/h1-6H,7H2,(H2,18,20)
InChIKeyUMNJFLSLLUVTEU-UHFFFAOYSA-N
MW313.76 g/mol
LogP3.83
Rot. Bonds4

About 4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide

4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide (PubChem CID 63879167) has the molecular formula C14H10ClF2NOS and a molecular weight of 313.76 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
PubChem CID63879167
Molecular FormulaC14H10ClF2NOS
Molecular Weight313.76 g/mol
Exact Mass313.01
IUPAC Name4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(COc2ccc(F)c(Cl)c2)c(F)c1
InChIInChI=1S/C14H10ClF2NOS/c15-11-6-10(3-4-12(11)16)19-7-9-2-1-8(14(18)20)5-13(9)17/h1-6H,7H2,(H2,18,20)
InChIKeyUMNJFLSLLUVTEU-UHFFFAOYSA-N
XLogP3.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide 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

4-[(3,4-difluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 43554779
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid
CID 63879027
4-(1,3-benzodioxol-5-yloxymethyl)-3-fluorobenzenecarbothioamide
CID 29032962
3-chloro-4-[(3-fluoro-4-methylphenoxy)methyl]benzenecarbothioamide
CID 107169335
4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 60969992
4-[(4-amino-3-chlorophenoxy)methyl]-3-fluorobenzamide
CID 62111611
4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 29032942
4-[(3,4-dichlorophenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482249
4-[(3,4-dichlorophenoxy)methyl]-3-fluorobenzenecarboximidamide
CID 61000059
4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide
CID 65126216
3-chloro-4-[(3-fluorophenoxy)methyl]benzenecarbothioamide
CID 102666491
3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide
CID 55256885

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide (CID 63879167) is 4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(COc2ccc(F)c(Cl)c2)c(F)c1.
What is the InChIKey of 4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide?
The InChIKey is UMNJFLSLLUVTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2NOS/c15-11-6-10(3-4-12(11)16)19-7-9-2-1-8(14(18)20)5-13(9)17/h1-6H,7H2,(H2,18,20).
What are the key properties of 4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide?
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide has a molecular weight of 313.76 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 63879167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).