4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide

C22H29N3S — CID 7130379

IUPAC4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide
SMILESCC[C@H](C)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H29N3S/c1-3-18(2)23-22(26)25-16-14-24(15-17-25)21(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18,21H,3,14-17H2,1-2H3,(H,23,26)/t18-/m0/s1
InChIKeyLAFUQJYWUTXWFY-SFHVURJKSA-N
MW367.56 g/mol
LogP4.07
Rot. Bonds5

About 4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide

4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide (PubChem CID 7130379) has the molecular formula C22H29N3S and a molecular weight of 367.56 g/mol. Its IUPAC name is 4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide
PubChem CID7130379
Molecular FormulaC22H29N3S
Molecular Weight367.56 g/mol
Exact Mass367.21
IUPAC Name4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide
SMILESCC[C@H](C)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H29N3S/c1-3-18(2)23-22(26)25-16-14-24(15-17-25)21(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18,21H,3,14-17H2,1-2H3,(H,23,26)/t18-/m0/s1
InChIKeyLAFUQJYWUTXWFY-SFHVURJKSA-N
XLogP4.07
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzhydrylpiperazin-1-yl)-N-[(2R)-butan-2-yl]acetamide
CID 8902107
N-(4-benzhydrylpiperazine-1-carbothioyl)-2-methylpropanamide
CID 4945739
4-benzhydryl-N-phenylpiperazine-1-carbothioamide
CID 1109251
4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
CID 1076538
N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carbothioamide
CID 23905679
N-butan-2-yl-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289719
N-[(1S)-1-phenylethyl]piperidine-1-carbothioamide
CID 40554094
4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide
CID 1076537
4-ethyl-N-[(1R)-1-phenylethyl]piperazin-4-ium-1-carbothioamide
CID 7130343
1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 101001984
N-(4-benzhydrylpiperazine-1-carbothioyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782421
1-(4-benzhydrylpiperazin-1-yl)ethanamine
CID 68974612

Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide?
The IUPAC name of 4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide (CID 7130379) is 4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide?
The canonical SMILES for 4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide is CC[C@H](C)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide?
The InChIKey is LAFUQJYWUTXWFY-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29N3S/c1-3-18(2)23-22(26)25-16-14-24(15-17-25)21(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18,21H,3,14-17H2,1-2H3,(H,23,26)/t18-/m0/s1.
What are the key properties of 4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide?
4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide has a molecular weight of 367.56 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 7130379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).