(E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide

C22H29FN2O2S — CID 6232756

IUPAC(E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NC(=S)N(CCCCO)CCC1=CCCCC1
InChIInChI=1S/C22H29FN2O2S/c23-20-11-8-19(9-12-20)10-13-21(27)24-22(28)25(15-4-5-17-26)16-14-18-6-2-1-3-7-18/h6,8-13,26H,1-5,7,14-17H2,(H,24,27,28)/b13-10+
InChIKeyCWYRUSMZNYCBSK-JLHYYAGUSA-N
MW404.55 g/mol
LogP4.20
Rot. Bonds9

About (E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 6232756) has the molecular formula C22H29FN2O2S and a molecular weight of 404.55 g/mol. Its IUPAC name is (E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID6232756
Molecular FormulaC22H29FN2O2S
Molecular Weight404.55 g/mol
Exact Mass404.19
IUPAC Name(E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NC(=S)N(CCCCO)CCC1=CCCCC1
InChIInChI=1S/C22H29FN2O2S/c23-20-11-8-19(9-12-20)10-13-21(27)24-22(28)25(15-4-5-17-26)16-14-18-6-2-1-3-7-18/h6,8-13,26H,1-5,7,14-17H2,(H,24,27,28)/b13-10+
InChIKeyCWYRUSMZNYCBSK-JLHYYAGUSA-N
XLogP4.20
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide (CID 6232756) is (E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)NC(=S)N(CCCCO)CCC1=CCCCC1.
What is the InChIKey of (E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is CWYRUSMZNYCBSK-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H29FN2O2S/c23-20-11-8-19(9-12-20)10-13-21(27)24-22(28)25(15-4-5-17-26)16-14-18-6-2-1-3-7-18/h6,8-13,26H,1-5,7,14-17H2,(H,24,27,28)/b13-10+.
What are the key properties of (E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 404.55 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 6232756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).