N-(4-benzhydrylpiperazine-1-carbothioyl)-2-methylpropanamide

C22H27N3OS — CID 4945739

IUPACN-(4-benzhydrylpiperazine-1-carbothioyl)-2-methylpropanamide
SMILESCC(C)C(=O)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H27N3OS/c1-17(2)21(26)23-22(27)25-15-13-24(14-16-25)20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20H,13-16H2,1-2H3,(H,23,26,27)
InChIKeyXVZIBHGOACBEKD-UHFFFAOYSA-N
MW381.55 g/mol
LogP3.45
Rot. Bonds4

About N-(4-benzhydrylpiperazine-1-carbothioyl)-2-methylpropanamide

N-(4-benzhydrylpiperazine-1-carbothioyl)-2-methylpropanamide (PubChem CID 4945739) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is N-(4-benzhydrylpiperazine-1-carbothioyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(4-benzhydrylpiperazine-1-carbothioyl)-2-methylpropanamide
PubChem CID4945739
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC NameN-(4-benzhydrylpiperazine-1-carbothioyl)-2-methylpropanamide
SMILESCC(C)C(=O)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H27N3OS/c1-17(2)21(26)23-22(27)25-15-13-24(14-16-25)20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20H,13-16H2,1-2H3,(H,23,26,27)
InChIKeyXVZIBHGOACBEKD-UHFFFAOYSA-N
XLogP3.45
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 53.45
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

N-(4-benzhydrylpiperazine-1-carbothioyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782421
N-(4-benzhydrylpiperazine-1-carbothioyl)-3-methylbenzamide
CID 4945664
4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide
CID 7130379
4-benzhydryl-N-phenylpiperazine-1-carbothioamide
CID 1109251
N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-methylbenzamide
CID 4945699
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
CID 6234997
N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-propan-2-yloxybenzamide
CID 17355835
(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide
CID 17195753
4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
CID 1076538
4-benzhydryl-N-[(E)-2,3-dimethylbut-1-enyl]piperazine-1-carboxamide
CID 108914590
N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide
CID 4945698

Frequently Asked Questions

What is the IUPAC name of N-(4-benzhydrylpiperazine-1-carbothioyl)-2-methylpropanamide?
The IUPAC name of N-(4-benzhydrylpiperazine-1-carbothioyl)-2-methylpropanamide (CID 4945739) is N-(4-benzhydrylpiperazine-1-carbothioyl)-2-methylpropanamide.
What is the SMILES notation for N-(4-benzhydrylpiperazine-1-carbothioyl)-2-methylpropanamide?
The canonical SMILES for N-(4-benzhydrylpiperazine-1-carbothioyl)-2-methylpropanamide is CC(C)C(=O)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-(4-benzhydrylpiperazine-1-carbothioyl)-2-methylpropanamide?
The InChIKey is XVZIBHGOACBEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-17(2)21(26)23-22(27)25-15-13-24(14-16-25)20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20H,13-16H2,1-2H3,(H,23,26,27).
What are the key properties of N-(4-benzhydrylpiperazine-1-carbothioyl)-2-methylpropanamide?
N-(4-benzhydrylpiperazine-1-carbothioyl)-2-methylpropanamide has a molecular weight of 381.55 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzhydrylpiperazine-1-carbothioyl)-2-methylpropanamide is sourced from PubChem (CID 4945739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).