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

C17H15FN2O2S — CID 776869

IUPAC(E)-3-(4-fluorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide
SMILESCOc1cccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)c1
InChIInChI=1S/C17H15FN2O2S/c1-22-15-4-2-3-14(11-15)19-17(23)20-16(21)10-7-12-5-8-13(18)9-6-12/h2-11H,1H3,(H2,19,20,21,23)/b10-7+
InChIKeyUIFJFUGADRJPRR-JXMROGBWSA-N
MW330.38 g/mol
LogP3.36
Rot. Bonds4

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

(E)-3-(4-fluorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide (PubChem CID 776869) has the molecular formula C17H15FN2O2S and a molecular weight of 330.38 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide
PubChem CID776869
Molecular FormulaC17H15FN2O2S
Molecular Weight330.38 g/mol
Exact Mass330.08
IUPAC Name(E)-3-(4-fluorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide
SMILESCOc1cccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)c1
InChIInChI=1S/C17H15FN2O2S/c1-22-15-4-2-3-14(11-15)19-17(23)20-16(21)10-7-12-5-8-13(18)9-6-12/h2-11H,1H3,(H2,19,20,21,23)/b10-7+
InChIKeyUIFJFUGADRJPRR-JXMROGBWSA-N
XLogP3.36
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-N-(3-Methoxyphenyl)-3-phenyl-2-propenamide
CID 795596
1-Benzyl-3-(3-methoxyphenyl)thiourea
CID 698354
1-(3-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
CID 751698
1-(M-Anisyl)-3-benzylurea
CID 2822865
1-(3-Fluorophenyl)-3-(4-methoxybenzyl)thiourea
CID 805681
1-(4-Fluorobenzyl)-3-(3-methoxyphenyl)thiourea
CID 886192
5-(4-fluorophenyl)-3-(3-methoxyphenyl)-1H-imidazole-2-thione
CID 2816822
3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinane-1-carbothioamide
CID 4095867
(3-Benzyloxyphenyl)thiourea
CID 5277304
(3-Phenethyloxyphenyl)thiourea
CID 5277317
N-(4-ethylphenyl)-N'-(3-methoxyphenyl)urea
CID 6469717
[3-(3-Phenylpropoxy)phenyl]thiourea
CID 24737657

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide (CID 776869) is (E)-3-(4-fluorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide is COc1cccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)c1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is UIFJFUGADRJPRR-JXMROGBWSA-N. The full InChI is InChI=1S/C17H15FN2O2S/c1-22-15-4-2-3-14(11-15)19-17(23)20-16(21)10-7-12-5-8-13(18)9-6-12/h2-11H,1H3,(H2,19,20,21,23)/b10-7+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 330.38 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 776869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).