N-(4-methylpiperazine-1-carbothioyl)-3-phenylprop-2-enamide

C15H19N3OS — CID 4778588

IUPACN-(4-methylpiperazine-1-carbothioyl)-3-phenylprop-2-enamide
SMILESCN1CCN(C(=S)NC(=O)C=Cc2ccccc2)CC1
InChIInChI=1S/C15H19N3OS/c1-17-9-11-18(12-10-17)15(20)16-14(19)8-7-13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,16,19,20)
InChIKeyVGAINTZYXYPGQC-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.35
Rot. Bonds2

About N-(4-methylpiperazine-1-carbothioyl)-3-phenylprop-2-enamide

N-(4-methylpiperazine-1-carbothioyl)-3-phenylprop-2-enamide (PubChem CID 4778588) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is N-(4-methylpiperazine-1-carbothioyl)-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-(4-methylpiperazine-1-carbothioyl)-3-phenylprop-2-enamide
PubChem CID4778588
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC NameN-(4-methylpiperazine-1-carbothioyl)-3-phenylprop-2-enamide
SMILESCN1CCN(C(=S)NC(=O)C=Cc2ccccc2)CC1
InChIInChI=1S/C15H19N3OS/c1-17-9-11-18(12-10-17)15(20)16-14(19)8-7-13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,16,19,20)
InChIKeyVGAINTZYXYPGQC-UHFFFAOYSA-N
XLogP1.35
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
(E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 6234931
(E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide
CID 17334812
3-(4-methylphenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide
CID 922810
(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide
CID 17195753
3-(4-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide
CID 920758
(E)-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-phenylprop-2-enamide
CID 905163
O-methyl N-(3-phenylprop-2-enoyl)carbamothioate
CID 2826352
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
(E)-3-(4-fluorophenyl)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234935
N-(4-methylpiperazine-1-carbothioyl)-4-phenylbenzamide
CID 974369
(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
CID 6234997

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpiperazine-1-carbothioyl)-3-phenylprop-2-enamide?
The IUPAC name of N-(4-methylpiperazine-1-carbothioyl)-3-phenylprop-2-enamide (CID 4778588) is N-(4-methylpiperazine-1-carbothioyl)-3-phenylprop-2-enamide.
What is the SMILES notation for N-(4-methylpiperazine-1-carbothioyl)-3-phenylprop-2-enamide?
The canonical SMILES for N-(4-methylpiperazine-1-carbothioyl)-3-phenylprop-2-enamide is CN1CCN(C(=S)NC(=O)C=Cc2ccccc2)CC1.
What is the InChIKey of N-(4-methylpiperazine-1-carbothioyl)-3-phenylprop-2-enamide?
The InChIKey is VGAINTZYXYPGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-17-9-11-18(12-10-17)15(20)16-14(19)8-7-13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,16,19,20).
What are the key properties of N-(4-methylpiperazine-1-carbothioyl)-3-phenylprop-2-enamide?
N-(4-methylpiperazine-1-carbothioyl)-3-phenylprop-2-enamide has a molecular weight of 289.40 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpiperazine-1-carbothioyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 4778588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).