N-(4-benzhydrylpiperazine-1-carbothioyl)-2-[4-(2-methylpropyl)phenyl]propanamide

C31H37N3OS — CID 54782421

IUPACN-(4-benzhydrylpiperazine-1-carbothioyl)-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESCC(C)Cc1ccc(C(C)C(=O)NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C31H37N3OS/c1-23(2)22-25-14-16-26(17-15-25)24(3)30(35)32-31(36)34-20-18-33(19-21-34)29(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-17,23-24,29H,18-22H2,1-3H3,(H,32,35,36)
InChIKeyMCRDXQZGGGYZSU-UHFFFAOYSA-N
MW499.72 g/mol
LogP5.80
Rot. Bonds7

About N-(4-benzhydrylpiperazine-1-carbothioyl)-2-[4-(2-methylpropyl)phenyl]propanamide

N-(4-benzhydrylpiperazine-1-carbothioyl)-2-[4-(2-methylpropyl)phenyl]propanamide (PubChem CID 54782421) has the molecular formula C31H37N3OS and a molecular weight of 499.72 g/mol. Its IUPAC name is N-(4-benzhydrylpiperazine-1-carbothioyl)-2-[4-(2-methylpropyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(4-benzhydrylpiperazine-1-carbothioyl)-2-[4-(2-methylpropyl)phenyl]propanamide
PubChem CID54782421
Molecular FormulaC31H37N3OS
Molecular Weight499.72 g/mol
Exact Mass499.27
IUPAC NameN-(4-benzhydrylpiperazine-1-carbothioyl)-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESCC(C)Cc1ccc(C(C)C(=O)NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C31H37N3OS/c1-23(2)22-25-14-16-26(17-15-25)24(3)30(35)32-31(36)34-20-18-33(19-21-34)29(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-17,23-24,29H,18-22H2,1-3H3,(H,32,35,36)
InChIKeyMCRDXQZGGGYZSU-UHFFFAOYSA-N
XLogP5.80
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.72
LogP ≤ 55.80
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-methylpropanamide
CID 4945739
(2S)-2-[4-(2-methylpropyl)phenyl]-N-[(1S)-1-phenylethyl]propanamide
CID 1207292
4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide
CID 7130379
4-benzhydryl-N-phenylpiperazine-1-carbothioamide
CID 1109251
(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
CID 6234997
N-(4-benzhydrylpiperazine-1-carbothioyl)-3-methylbenzamide
CID 4945664
N-[2-(4-methylpiperazine-1-carbonyl)phenyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54781982
4-benzhydryl-N-(2-methylpropyl)piperazine-1-carboxamide
CID 108867265
N-[(2-ethyl-6-methylphenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782467
N-butan-2-yl-2-[4-(2-methylpropyl)phenyl]propanamide
CID 11841279
2-phenylethyl 4-[(4-benzhydrylpiperazine-1-carbothioyl)amino]-4-oxobutanoate
CID 4947436
(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide
CID 17195753

Frequently Asked Questions

What is the IUPAC name of N-(4-benzhydrylpiperazine-1-carbothioyl)-2-[4-(2-methylpropyl)phenyl]propanamide?
The IUPAC name of N-(4-benzhydrylpiperazine-1-carbothioyl)-2-[4-(2-methylpropyl)phenyl]propanamide (CID 54782421) is N-(4-benzhydrylpiperazine-1-carbothioyl)-2-[4-(2-methylpropyl)phenyl]propanamide.
What is the SMILES notation for N-(4-benzhydrylpiperazine-1-carbothioyl)-2-[4-(2-methylpropyl)phenyl]propanamide?
The canonical SMILES for N-(4-benzhydrylpiperazine-1-carbothioyl)-2-[4-(2-methylpropyl)phenyl]propanamide is CC(C)Cc1ccc(C(C)C(=O)NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of N-(4-benzhydrylpiperazine-1-carbothioyl)-2-[4-(2-methylpropyl)phenyl]propanamide?
The InChIKey is MCRDXQZGGGYZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3OS/c1-23(2)22-25-14-16-26(17-15-25)24(3)30(35)32-31(36)34-20-18-33(19-21-34)29(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-17,23-24,29H,18-22H2,1-3H3,(H,32,35,36).
What are the key properties of N-(4-benzhydrylpiperazine-1-carbothioyl)-2-[4-(2-methylpropyl)phenyl]propanamide?
N-(4-benzhydrylpiperazine-1-carbothioyl)-2-[4-(2-methylpropyl)phenyl]propanamide has a molecular weight of 499.72 g/mol, XLogP of 5.80, 7 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-[4-(2-methylpropyl)phenyl]propanamide is sourced from PubChem (CID 54782421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).