(Z)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide

C17H23N3O3S — CID 93045933

IUPAC(Z)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide
SMILESCOc1ccc(/C=C\C(=O)NC(=S)N2CCN(C)CC2)cc1OC
InChIInChI=1S/C17H23N3O3S/c1-19-8-10-20(11-9-19)17(24)18-16(21)7-5-13-4-6-14(22-2)15(12-13)23-3/h4-7,12H,8-11H2,1-3H3,(H,18,21,24)/b7-5-
InChIKeyRTWRZDUTFMUVCY-ALCCZGGFSA-N
MW349.46 g/mol
LogP1.37
Rot. Bonds4

About (Z)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide

(Z)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide (PubChem CID 93045933) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is (Z)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide
PubChem CID93045933
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name(Z)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide
SMILESCOc1ccc(/C=C\C(=O)NC(=S)N2CCN(C)CC2)cc1OC
InChIInChI=1S/C17H23N3O3S/c1-19-8-10-20(11-9-19)17(24)18-16(21)7-5-13-4-6-14(22-2)15(12-13)23-3/h4-7,12H,8-11H2,1-3H3,(H,18,21,24)/b7-5-
InChIKeyRTWRZDUTFMUVCY-ALCCZGGFSA-N
XLogP1.37
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)-N-(4-methylpiperidine-1-carbothioyl)prop-2-enamide
CID 920808
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
3-(4-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide
CID 920758
(E)-3-(3-methoxy-4-propoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 19167488
(2E,5E)-6-(3,4-dimethoxyphenyl)-4-methoxyimino-1-(4-methylpiperazin-1-yl)hexa-2,5-dien-1-one
CID 158241009
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride
CID 73452795
(Z)-3-(3,4-dimethoxyphenyl)-N-(propan-2-ylcarbamothioyl)prop-2-enamide
CID 93095178
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
N-[(carbamothioylamino)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3499087
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6277320
(2E,5E)-6-(3,4-dimethoxyphenyl)-4-imino-1-(4-methylpiperazin-1-yl)hexa-2,5-dien-1-one
CID 89013625

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide (CID 93045933) is (Z)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide is COc1ccc(/C=C\C(=O)NC(=S)N2CCN(C)CC2)cc1OC.
What is the InChIKey of (Z)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide?
The InChIKey is RTWRZDUTFMUVCY-ALCCZGGFSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-19-8-10-20(11-9-19)17(24)18-16(21)7-5-13-4-6-14(22-2)15(12-13)23-3/h4-7,12H,8-11H2,1-3H3,(H,18,21,24)/b7-5-.
What are the key properties of (Z)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide?
(Z)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide has a molecular weight of 349.46 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-dimethoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide is sourced from PubChem (CID 93045933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).