4-chloro-N-(4-fluorophenyl)benzenecarbothioamide

C13H9ClFNS — CID 86183001

IUPAC4-chloro-N-(4-fluorophenyl)benzenecarbothioamide
SMILESFc1ccc(NC(=S)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C13H9ClFNS/c14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12/h1-8H,(H,16,17)
InChIKeySZVGBUZOMSURBJ-UHFFFAOYSA-N
MW265.74 g/mol
LogP4.27
Rot. Bonds2

About 4-chloro-N-(4-fluorophenyl)benzenecarbothioamide

4-chloro-N-(4-fluorophenyl)benzenecarbothioamide (PubChem CID 86183001) has the molecular formula C13H9ClFNS and a molecular weight of 265.74 g/mol. Its IUPAC name is 4-chloro-N-(4-fluorophenyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-N-(4-fluorophenyl)benzenecarbothioamide
PubChem CID86183001
Molecular FormulaC13H9ClFNS
Molecular Weight265.74 g/mol
Exact Mass265.01
IUPAC Name4-chloro-N-(4-fluorophenyl)benzenecarbothioamide
SMILESFc1ccc(NC(=S)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C13H9ClFNS/c14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12/h1-8H,(H,16,17)
InChIKeySZVGBUZOMSURBJ-UHFFFAOYSA-N
XLogP4.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-4-methylbenzenecarbothioamide
CID 10399620
N-(4-chlorophenyl)pyridine-4-carbothioamide
CID 5377193
4-(4-chlorophenyl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 42029067
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 84836162
[2-(4-chloroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 724983
3-(4-chlorophenyl)-2-cyano-N-(4-fluorophenyl)-3-oxopropanamide
CID 7100268
4-chloro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide
CID 15955648
N-(4-chlorophenyl)-2-(4-fluorophenyl)acetamide
CID 7027780
(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide
CID 135928621
N-[(E)-1-(4-chlorophenyl)-3-(4-fluorophenyl)iminoprop-1-enyl]-4-fluoroaniline
CID 6174604
bis(4-chlorophenyl)methanone;bis(4-fluorophenyl)methanone
CID 159883474
(2S)-N-(4-chlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 9068716

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-fluorophenyl)benzenecarbothioamide?
The IUPAC name of 4-chloro-N-(4-fluorophenyl)benzenecarbothioamide (CID 86183001) is 4-chloro-N-(4-fluorophenyl)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-N-(4-fluorophenyl)benzenecarbothioamide?
The canonical SMILES for 4-chloro-N-(4-fluorophenyl)benzenecarbothioamide is Fc1ccc(NC(=S)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-(4-fluorophenyl)benzenecarbothioamide?
The InChIKey is SZVGBUZOMSURBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNS/c14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12/h1-8H,(H,16,17).
What are the key properties of 4-chloro-N-(4-fluorophenyl)benzenecarbothioamide?
4-chloro-N-(4-fluorophenyl)benzenecarbothioamide has a molecular weight of 265.74 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-fluorophenyl)benzenecarbothioamide is sourced from PubChem (CID 86183001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).