(E)-N-(cyclohexylcarbamothioyl)-3-(4-fluorophenyl)prop-2-enamide

C16H19FN2OS — CID 920802

IUPAC(E)-N-(cyclohexylcarbamothioyl)-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NC(=S)NC1CCCCC1
InChIInChI=1S/C16H19FN2OS/c17-13-9-6-12(7-10-13)8-11-15(20)19-16(21)18-14-4-2-1-3-5-14/h6-11,14H,1-5H2,(H2,18,19,20,21)/b11-8+
InChIKeyGVZWNKPLPJTMCX-DHZHZOJOSA-N
MW306.41 g/mol
LogP3.16
Rot. Bonds3

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

(E)-N-(cyclohexylcarbamothioyl)-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 920802) has the molecular formula C16H19FN2OS and a molecular weight of 306.41 g/mol. Its IUPAC name is (E)-N-(cyclohexylcarbamothioyl)-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(cyclohexylcarbamothioyl)-3-(4-fluorophenyl)prop-2-enamide
PubChem CID920802
Molecular FormulaC16H19FN2OS
Molecular Weight306.41 g/mol
Exact Mass306.12
IUPAC Name(E)-N-(cyclohexylcarbamothioyl)-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NC(=S)NC1CCCCC1
InChIInChI=1S/C16H19FN2OS/c17-13-9-6-12(7-10-13)8-11-15(20)19-16(21)18-14-4-2-1-3-5-14/h6-11,14H,1-5H2,(H2,18,19,20,21)/b11-8+
InChIKeyGVZWNKPLPJTMCX-DHZHZOJOSA-N
XLogP3.16
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.16
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

Benzamide, N-[(cyclohexylamino)thioxomethyl]-
CID 895546
N-[(cyclohexylamino)carbonothioyl]-4-fluorobenzamide
CID 880333
N-[3-(4-fluorophenyl)acryloyl]-N'-isopropylthiourea
CID 1791609
N,N-diallyl-N'-cinnamoylthiourea
CID 1791940
N-cyclohexyl-N'-[3-(4-fluorophenyl)acryloyl]-N-methylthiourea
CID 1792254
(E)-3-(4-fluorophenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide
CID 812041
1-Benzyl-3-cinnamoyl-2-thiourea
CID 786679
(2e)-N-Cyclohexyl-N-(Cyclohexylcarbamoyl)-3-(4-Fluorophenyl)prop-2-Enamide
CID 126962397
(E)-N-(4-Benzyl-piperazine-1-carbothioyl)-3-(4-fluoro-phenyl)-acrylamide
CID 1933248
(E)-N-[1-(cyclohexylcarbamothioylamino)-2,2-dimethylpropyl]-3-phenylprop-2-enamide
CID 118181238
(E)-N-[1-(cyclohexylcarbamothioylamino)-2-methylpropyl]-3-phenylprop-2-enamide
CID 118181356
(E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-phenylprop-2-enamide
CID 118181374

Frequently Asked Questions

What is the IUPAC name of (E)-N-(cyclohexylcarbamothioyl)-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(cyclohexylcarbamothioyl)-3-(4-fluorophenyl)prop-2-enamide (CID 920802) is (E)-N-(cyclohexylcarbamothioyl)-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(cyclohexylcarbamothioyl)-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(cyclohexylcarbamothioyl)-3-(4-fluorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)NC(=S)NC1CCCCC1.
What is the InChIKey of (E)-N-(cyclohexylcarbamothioyl)-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is GVZWNKPLPJTMCX-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H19FN2OS/c17-13-9-6-12(7-10-13)8-11-15(20)19-16(21)18-14-4-2-1-3-5-14/h6-11,14H,1-5H2,(H2,18,19,20,21)/b11-8+.
What are the key properties of (E)-N-(cyclohexylcarbamothioyl)-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-(cyclohexylcarbamothioyl)-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 306.41 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(cyclohexylcarbamothioyl)-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 920802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).