(E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C24H37N3O4S — CID 118181372

IUPAC(E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC(CC(C)C)NC(=S)NC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C24H37N3O4S/c1-16(2)13-21(27-24(32)25-18-9-7-6-8-10-18)26-22(28)12-11-17-14-19(29-3)23(31-5)20(15-17)30-4/h11-12,14-16,18,21H,6-10,13H2,1-5H3,(H,26,28)(H2,25,27,32)/b12-11+
InChIKeyLYJIAGKKXYNOGE-VAWYXSNFSA-N
MW463.64 g/mol
LogP4.01
Rot. Bonds10

About (E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 118181372) has the molecular formula C24H37N3O4S and a molecular weight of 463.64 g/mol. Its IUPAC name is (E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID118181372
Molecular FormulaC24H37N3O4S
Molecular Weight463.64 g/mol
Exact Mass463.25
IUPAC Name(E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC(CC(C)C)NC(=S)NC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C24H37N3O4S/c1-16(2)13-21(27-24(32)25-18-9-7-6-8-10-18)26-22(28)12-11-17-14-19(29-3)23(31-5)20(15-17)30-4/h11-12,14-16,18,21H,6-10,13H2,1-5H3,(H,26,28)(H2,25,27,32)/b12-11+
InChIKeyLYJIAGKKXYNOGE-VAWYXSNFSA-N
XLogP4.01
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.64
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide with MolForge

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Related Compounds

(E)-N-[(1R)-1-cyclopropylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 8855453
[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propyl] benzoate
CID 127041947
[2-(cyclopentylamino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 5111073
(E)-N-(1-hydroxypropan-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 5355806
N-cyclohexyl-2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide
CID 70505550
(E)-N-cyclohexyl-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 19201331
(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7762009
(E)-N-[2-methyl-1-(phenylcarbamothioylamino)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 118181323
2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid
CID 75303877
(E)-N-(2-hydroxycyclopentyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 14967664
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-cyclopentylprop-2-enamide
CID 9213962
(E)-3-(3-amino-4-methoxyphenyl)-N-cycloheptylprop-2-enamide
CID 39390754

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 118181372) is (E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NC(CC(C)C)NC(=S)NC2CCCCC2)cc(OC)c1OC.
What is the InChIKey of (E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is LYJIAGKKXYNOGE-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H37N3O4S/c1-16(2)13-21(27-24(32)25-18-9-7-6-8-10-18)26-22(28)12-11-17-14-19(29-3)23(31-5)20(15-17)30-4/h11-12,14-16,18,21H,6-10,13H2,1-5H3,(H,26,28)(H2,25,27,32)/b12-11+.
What are the key properties of (E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 463.64 g/mol, XLogP of 4.01, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(cyclohexylcarbamothioylamino)-3-methylbutyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 118181372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).