3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide

C16H12ClFN2OS — CID 927007

IUPAC3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C16H12ClFN2OS/c17-14-4-2-1-3-11(14)5-10-15(21)20-16(22)19-13-8-6-12(18)7-9-13/h1-10H,(H2,19,20,21,22)
InChIKeyZUEUGIWUZWYBGG-UHFFFAOYSA-N
MW334.80 g/mol
LogP4.01
Rot. Bonds3

About 3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide

3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide (PubChem CID 927007) has the molecular formula C16H12ClFN2OS and a molecular weight of 334.80 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide
PubChem CID927007
Molecular FormulaC16H12ClFN2OS
Molecular Weight334.80 g/mol
Exact Mass334.03
IUPAC Name3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C16H12ClFN2OS/c17-14-4-2-1-3-11(14)5-10-15(21)20-16(22)19-13-8-6-12(18)7-9-13/h1-10H,(H2,19,20,21,22)
InChIKeyZUEUGIWUZWYBGG-UHFFFAOYSA-N
XLogP4.01
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 26159759
3-(2-chlorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 927011
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4507849
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4927313
N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235716
3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4508069
(E)-3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6133641
3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide
CID 4509356
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 17231506
(E)-N-[(4-butoxyphenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 6234645
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 6133746
(E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide
CID 926900

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide (CID 927007) is 3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide is O=C(C=Cc1ccccc1Cl)NC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide?
The InChIKey is ZUEUGIWUZWYBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2OS/c17-14-4-2-1-3-11(14)5-10-15(21)20-16(22)19-13-8-6-12(18)7-9-13/h1-10H,(H2,19,20,21,22).
What are the key properties of 3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide?
3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide has a molecular weight of 334.80 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 927007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).