4-methyl-N-[(1R)-3-oxo-1,3-diphenylpropyl]piperazin-4-ium-1-carbothioamide

C21H26N3OS+ — CID 7285000

IUPAC4-methyl-N-[(1R)-3-oxo-1,3-diphenylpropyl]piperazin-4-ium-1-carbothioamide
SMILESC[NH+]1CCN(C(=S)N[C@H](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)/p+1/t19-/m1/s1
InChIKeyXYZHKEXSSYJORP-LJQANCHMSA-O
MW368.53 g/mol
LogP1.71
Rot. Bonds5

About 4-methyl-N-[(1R)-3-oxo-1,3-diphenylpropyl]piperazin-4-ium-1-carbothioamide

4-methyl-N-[(1R)-3-oxo-1,3-diphenylpropyl]piperazin-4-ium-1-carbothioamide (PubChem CID 7285000) has the molecular formula C21H26N3OS+ and a molecular weight of 368.53 g/mol. Its IUPAC name is 4-methyl-N-[(1R)-3-oxo-1,3-diphenylpropyl]piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-N-[(1R)-3-oxo-1,3-diphenylpropyl]piperazin-4-ium-1-carbothioamide
PubChem CID7285000
Molecular FormulaC21H26N3OS+
Molecular Weight368.53 g/mol
Exact Mass368.18
IUPAC Name4-methyl-N-[(1R)-3-oxo-1,3-diphenylpropyl]piperazin-4-ium-1-carbothioamide
SMILESC[NH+]1CCN(C(=S)N[C@H](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)/p+1/t19-/m1/s1
InChIKeyXYZHKEXSSYJORP-LJQANCHMSA-O
XLogP1.71
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-(3-oxo-1,3-diphenylpropyl)propanamide
CID 11120437
methyl N-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]carbamate
CID 102020553
4-ethyl-N-[(1R)-1-phenylethyl]piperazin-4-ium-1-carbothioamide
CID 7130343
3-(4-chlorophenyl)-3-(hydroxyamino)-1-phenylpropan-1-one
CID 15639390
(3R)-3-[4-[(1R)-3-oxo-1,3-diphenylpropyl]piperazin-1-yl]-1,3-diphenylpropan-1-one
CID 51617866
N-[3-(4-ethylpiperazin-1-yl)-3-oxo-1-phenylpropyl]benzamide
CID 78774048
3-(4-methylanilino)-1,3-diphenylpropan-1-one;hydrochloride
CID 2933530
1,3-diphenyl-3-(4-propan-2-ylanilino)propan-1-one
CID 154717560
N-[1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]acetamide
CID 86045214
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
3-benzamido-3-phenylpropanoic acid
CID 2834576
N-[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 40591318

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R)-3-oxo-1,3-diphenylpropyl]piperazin-4-ium-1-carbothioamide?
The IUPAC name of 4-methyl-N-[(1R)-3-oxo-1,3-diphenylpropyl]piperazin-4-ium-1-carbothioamide (CID 7285000) is 4-methyl-N-[(1R)-3-oxo-1,3-diphenylpropyl]piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for 4-methyl-N-[(1R)-3-oxo-1,3-diphenylpropyl]piperazin-4-ium-1-carbothioamide?
The canonical SMILES for 4-methyl-N-[(1R)-3-oxo-1,3-diphenylpropyl]piperazin-4-ium-1-carbothioamide is C[NH+]1CCN(C(=S)N[C@H](CC(=O)c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-methyl-N-[(1R)-3-oxo-1,3-diphenylpropyl]piperazin-4-ium-1-carbothioamide?
The InChIKey is XYZHKEXSSYJORP-LJQANCHMSA-O. 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)/p+1/t19-/m1/s1.
What are the key properties of 4-methyl-N-[(1R)-3-oxo-1,3-diphenylpropyl]piperazin-4-ium-1-carbothioamide?
4-methyl-N-[(1R)-3-oxo-1,3-diphenylpropyl]piperazin-4-ium-1-carbothioamide has a molecular weight of 368.53 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1R)-3-oxo-1,3-diphenylpropyl]piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 7285000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).