4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide

C26H29N3S — CID 1076538

IUPAC4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C26H29N3S/c1-20-17-21(2)19-24(18-20)27-26(30)29-15-13-28(14-16-29)25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,17-19,25H,13-16H2,1-2H3,(H,27,30)
InChIKeyRROPWBCZFYGVIE-UHFFFAOYSA-N
MW415.61 g/mol
LogP5.41
Rot. Bonds4

About 4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide

4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide (PubChem CID 1076538) has the molecular formula C26H29N3S and a molecular weight of 415.61 g/mol. Its IUPAC name is 4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
PubChem CID1076538
Molecular FormulaC26H29N3S
Molecular Weight415.61 g/mol
Exact Mass415.21
IUPAC Name4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C26H29N3S/c1-20-17-21(2)19-24(18-20)27-26(30)29-15-13-28(14-16-29)25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,17-19,25H,13-16H2,1-2H3,(H,27,30)
InChIKeyRROPWBCZFYGVIE-UHFFFAOYSA-N
XLogP5.41
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.61
LogP ≤ 55.41
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

4-benzhydryl-N-phenylpiperazine-1-carbothioamide
CID 1109251
4-benzhydryl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 4671158
4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide
CID 1076537
4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 4576253
4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-(4-fluorophenyl)piperazine-1-carbothioamide
CID 2011627
N-(4-benzhydrylpiperazine-1-carbothioyl)-3-methylbenzamide
CID 4945664
N-(3,4-dimethylphenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
CID 3771524
2-(4-benzhydrylpiperazin-1-yl)-N-(3-methylphenyl)-2-oxoacetamide
CID 44901949
4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide
CID 7130379
N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide
CID 45366687
4-(2,3-dihydro-1H-inden-2-yl)-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
CID 100567403
N-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
CID 3310335

Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide (CID 1076538) is 4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide is Cc1cc(C)cc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of 4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide?
The InChIKey is RROPWBCZFYGVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3S/c1-20-17-21(2)19-24(18-20)27-26(30)29-15-13-28(14-16-29)25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,17-19,25H,13-16H2,1-2H3,(H,27,30).
What are the key properties of 4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide?
4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide has a molecular weight of 415.61 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 1076538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).