(E)-3-(4-methoxyphenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide

C24H27N3O3S — CID 6234600

IUPAC(E)-3-(4-methoxyphenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2C(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C24H27N3O3S/c1-17-13-15-27(16-14-17)23(29)20-5-3-4-6-21(20)25-24(31)26-22(28)12-9-18-7-10-19(30-2)11-8-18/h3-12,17H,13-16H2,1-2H3,(H2,25,26,28,31)/b12-9+
InChIKeyKYKDMSOXGRHUQK-FMIVXFBMSA-N
MW437.57 g/mol
LogP4.09
Rot. Bonds5

About (E)-3-(4-methoxyphenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 6234600) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
PubChem CID6234600
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2C(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C24H27N3O3S/c1-17-13-15-27(16-14-17)23(29)20-5-3-4-6-21(20)25-24(31)26-22(28)12-9-18-7-10-19(30-2)11-8-18/h3-12,17H,13-16H2,1-2H3,(H2,25,26,28,31)/b12-9+
InChIKeyKYKDMSOXGRHUQK-FMIVXFBMSA-N
XLogP4.09
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-(4-methoxyphenyl)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234009
(E)-3-(4-chlorophenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 17195744
2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4772753
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6210684
(E)-3-(4-ethoxyphenyl)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 17227458
(E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 6234931
(E)-3-(4-methylphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234122
(E)-3-(4-fluorophenyl)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234935
N-[(2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 871823
(E)-N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227491
3-(3,4-dimethoxyphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 4933224
3-(4-fluorophenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 4933223

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide (CID 6234600) is (E)-3-(4-methoxyphenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2C(=O)N2CCC(C)CC2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is KYKDMSOXGRHUQK-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-17-13-15-27(16-14-17)23(29)20-5-3-4-6-21(20)25-24(31)26-22(28)12-9-18-7-10-19(30-2)11-8-18/h3-12,17H,13-16H2,1-2H3,(H2,25,26,28,31)/b12-9+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 437.57 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6234600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).