(E)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide

C18H24N2O3S — CID 920808

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)N2CCC(C)CC2)cc1OC
InChIInChI=1S/C18H24N2O3S/c1-13-8-10-20(11-9-13)18(24)19-17(21)7-5-14-4-6-15(22-2)16(12-14)23-3/h4-7,12-13H,8-11H2,1-3H3,(H,19,21,24)/b7-5+
InChIKeyJSXIHZRLNHVOLA-FNORWQNLSA-N
MW348.47 g/mol
LogP2.85
Rot. Bonds4

About (E)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide (PubChem CID 920808) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide
PubChem CID920808
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)N2CCC(C)CC2)cc1OC
InChIInChI=1S/C18H24N2O3S/c1-13-8-10-20(11-9-13)18(24)19-17(21)7-5-14-4-6-15(22-2)16(12-14)23-3/h4-7,12-13H,8-11H2,1-3H3,(H,19,21,24)/b7-5+
InChIKeyJSXIHZRLNHVOLA-FNORWQNLSA-N
XLogP2.85
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
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

(Z)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide
CID 93045933
3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 5231124
(E)-3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6308594
3-(4-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide
CID 920758
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 1188932
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
(Z)-3-(3,4-dimethoxyphenyl)-N-(propan-2-ylcarbamothioyl)prop-2-enamide
CID 93095178
N-[(carbamothioylamino)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3499087
(Z)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[(4R)-4-methylazepan-1-yl]prop-2-en-1-one
CID 97435391
ethyl 2-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4552183
(E)-3-(5-methylfuran-2-yl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide
CID 922634

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide (CID 920808) is (E)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)N2CCC(C)CC2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide?
The InChIKey is JSXIHZRLNHVOLA-FNORWQNLSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-13-8-10-20(11-9-13)18(24)19-17(21)7-5-14-4-6-15(22-2)16(12-14)23-3/h4-7,12-13H,8-11H2,1-3H3,(H,19,21,24)/b7-5+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide has a molecular weight of 348.47 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide is sourced from PubChem (CID 920808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).