4-methyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide

C21H25N3OS — CID 4562392

IUPAC4-methyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide
SMILESCN1CCN(C(=S)NC(CC(=O)c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H25N3OS/c1-23-12-14-24(15-13-23)21(26)22-19(17-8-4-2-5-9-17)16-20(25)18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3,(H,22,26)
InChIKeyXYZHKEXSSYJORP-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.12
Rot. Bonds5

About 4-methyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide

4-methyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide (PubChem CID 4562392) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 4-methyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide
PubChem CID4562392
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name4-methyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide
SMILESCN1CCN(C(=S)NC(CC(=O)c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H25N3OS/c1-23-12-14-24(15-13-23)21(26)22-19(17-8-4-2-5-9-17)16-20(25)18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3,(H,22,26)
InChIKeyXYZHKEXSSYJORP-UHFFFAOYSA-N
XLogP3.12
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Benzamide, N-[(cyclohexylamino)thioxomethyl]-
CID 895546
N-[(2-phenylethylamino)-sulfanylidenemethyl]benzamide
CID 692092
4-ethyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide
CID 4025630
3-(2-Phenyl-2-(piperazin-1-yl)ethyl)benzamide
CID 44414732
4-(4-Fluoro-benzoyl)-piperidine-1-carbothioic acid isobutyl-amide
CID 1438135
N-cyclohexyl-N-methyl-N'-(3-methylbenzoyl)thiourea
CID 1792220
N-[cyclohexyl(methyl)carbamothioyl]benzamide
CID 1792233
N-[(4-cyclohexyl-1-piperazinyl)carbonothioyl]benzamide
CID 2222168
4-Methyl-N-(1-propylthiocarbamoyl-piperidin-4-yl)-benzamide
CID 3218761
4-(4-Fluoro-benzoyl)-piperidine-1-carbothioic acid propylamide
CID 3223589
N-[benzyl(methyl)carbamothioyl]benzamide
CID 3742197
(4-Ethyl-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)(phenyl)methanone
CID 3347949

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide?
The IUPAC name of 4-methyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide (CID 4562392) is 4-methyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-methyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-methyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide is CN1CCN(C(=S)NC(CC(=O)c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-methyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide?
The InChIKey is XYZHKEXSSYJORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-23-12-14-24(15-13-23)21(26)22-19(17-8-4-2-5-9-17)16-20(25)18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3,(H,22,26).
What are the key properties of 4-methyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide?
4-methyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide has a molecular weight of 367.52 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 4562392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).