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

C23H32N2O3S — CID 6232746

IUPAC(E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)N(CCCCO)CCC2=CCCCC2)cc1
InChIInChI=1S/C23H32N2O3S/c1-28-21-12-9-20(10-13-21)11-14-22(27)24-23(29)25(16-5-6-18-26)17-15-19-7-3-2-4-8-19/h7,9-14,26H,2-6,8,15-18H2,1H3,(H,24,27,29)/b14-11+
InChIKeyNKMPBKFXHVZSIE-SDNWHVSQSA-N
MW416.59 g/mol
LogP4.07
Rot. Bonds10

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

(E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 6232746) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is (E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID6232746
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name(E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)N(CCCCO)CCC2=CCCCC2)cc1
InChIInChI=1S/C23H32N2O3S/c1-28-21-12-9-20(10-13-21)11-14-22(27)24-23(29)25(16-5-6-18-26)17-15-19-7-3-2-4-8-19/h7,9-14,26H,2-6,8,15-18H2,1H3,(H,24,27,29)/b14-11+
InChIKeyNKMPBKFXHVZSIE-SDNWHVSQSA-N
XLogP4.07
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

(E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6232756
(E)-N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 798471
(E)-N-(diethylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6276098
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861225
(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 54790638
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
methyl 4-[(E)-3-[2-(cyclohexen-1-yl)ethylamino]-3-oxoprop-1-enyl]benzoate
CID 30500473
4-[4-[[2-(cyclohexen-1-yl)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid
CID 11584033
3-(4-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide
CID 920758
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide
CID 9488922
3-(4-tert-butylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide
CID 1319876
3-[acetyl-[2-(4-methoxyphenyl)ethyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 113121461

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 6232746) is (E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)N(CCCCO)CCC2=CCCCC2)cc1.
What is the InChIKey of (E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is NKMPBKFXHVZSIE-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-28-21-12-9-20(10-13-21)11-14-22(27)24-23(29)25(16-5-6-18-26)17-15-19-7-3-2-4-8-19/h7,9-14,26H,2-6,8,15-18H2,1H3,(H,24,27,29)/b14-11+.
What are the key properties of (E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 416.59 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6232746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).