(E)-3-(4-fluorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide

C18H17FN2OS — CID 6308141

IUPAC(E)-3-(4-fluorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
SMILESCC(NC(=S)NC(=O)/C=C/c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C18H17FN2OS/c1-13(15-5-3-2-4-6-15)20-18(23)21-17(22)12-9-14-7-10-16(19)11-8-14/h2-13H,1H3,(H2,20,21,22,23)/b12-9+
InChIKeyYYUDBVKCTYMOJM-FMIVXFBMSA-N
MW328.41 g/mol
LogP3.59
Rot. Bonds4

About (E)-3-(4-fluorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide

(E)-3-(4-fluorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide (PubChem CID 6308141) has the molecular formula C18H17FN2OS and a molecular weight of 328.41 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
PubChem CID6308141
Molecular FormulaC18H17FN2OS
Molecular Weight328.41 g/mol
Exact Mass328.10
IUPAC Name(E)-3-(4-fluorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
SMILESCC(NC(=S)NC(=O)/C=C/c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C18H17FN2OS/c1-13(15-5-3-2-4-6-15)20-18(23)21-17(22)12-9-14-7-10-16(19)11-8-14/h2-13H,1H3,(H2,20,21,22,23)/b12-9+
InChIKeyYYUDBVKCTYMOJM-FMIVXFBMSA-N
XLogP3.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.59
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

(E)-3-(4-methoxyphenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
CID 6276155
(E)-3-(4-fluorophenyl)-N-(1-phenylpropyl)prop-2-enamide
CID 17327962
(E)-3-(3,4-dimethoxyphenyl)-N-[[(1S)-1-phenylethyl]carbamothioyl]prop-2-enamide
CID 7317957
(E)-3-(4-fluorophenyl)-N-[(1S)-3-methyl-1-phenylbutyl]prop-2-enamide
CID 94016192
(E)-3-(4-fluorophenyl)-N-[(1R)-3-methyl-1-phenylbutyl]prop-2-enamide
CID 94016193
3-(2-chlorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
CID 4508709
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
(E)-N-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 43907234
(E)-3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 898567
(E)-3-(4-chlorophenyl)-N-[1-(4-fluorophenyl)ethyl]prop-2-enamide
CID 42990101
(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6308023
(E)-3-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 9330259

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide (CID 6308141) is (E)-3-(4-fluorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide is CC(NC(=S)NC(=O)/C=C/c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide?
The InChIKey is YYUDBVKCTYMOJM-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H17FN2OS/c1-13(15-5-3-2-4-6-15)20-18(23)21-17(22)12-9-14-7-10-16(19)11-8-14/h2-13H,1H3,(H2,20,21,22,23)/b12-9+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide has a molecular weight of 328.41 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 6308141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).