N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-methylbenzamide

C26H26BrN3OS — CID 4945699

IUPACN-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Br
InChIInChI=1S/C26H26BrN3OS/c1-19-12-13-22(18-23(19)27)25(31)28-26(32)30-16-14-29(15-17-30)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,24H,14-17H2,1H3,(H,28,31,32)
InChIKeyYJSJEKFVLOBRBA-UHFFFAOYSA-N
MW508.49 g/mol
LogP5.18
Rot. Bonds4

About N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-methylbenzamide

N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-methylbenzamide (PubChem CID 4945699) has the molecular formula C26H26BrN3OS and a molecular weight of 508.49 g/mol. Its IUPAC name is N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-methylbenzamide.

Molecular Properties

Compound NameN-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-methylbenzamide
PubChem CID4945699
Molecular FormulaC26H26BrN3OS
Molecular Weight508.49 g/mol
Exact Mass507.10
IUPAC NameN-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Br
InChIInChI=1S/C26H26BrN3OS/c1-19-12-13-22(18-23(19)27)25(31)28-26(32)30-16-14-29(15-17-30)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,24H,14-17H2,1H3,(H,28,31,32)
InChIKeyYJSJEKFVLOBRBA-UHFFFAOYSA-N
XLogP5.18
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.49
LogP ≤ 55.18
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)-3-bromo-4-propan-2-yloxybenzamide
CID 17355835
N-(4-benzhydrylpiperazine-1-carbothioyl)-3-methylbenzamide
CID 4945664
N-(4-benzhydrylpiperazine-1-carbothioyl)-2-methylpropanamide
CID 4945739
3-iodo-4-methyl-N-(4-phenylpiperazine-1-carbothioyl)benzamide
CID 17175927
4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
CID 1076538
N-(4-benzhydrylpiperazine-1-carbothioyl)-5-bromo-2-hexoxybenzamide
CID 17343749
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(2-methylpropoxy)benzamide
CID 17352331
4-(4-benzhydrylpiperazine-1-carbonyl)-N-hydroxybenzamide
CID 10158784
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 17339758
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 4948233
4-benzhydryl-N-phenylpiperazine-1-carbothioamide
CID 1109251
N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide
CID 17174815

Frequently Asked Questions

What is the IUPAC name of N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-methylbenzamide?
The IUPAC name of N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-methylbenzamide (CID 4945699) is N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-methylbenzamide.
What is the SMILES notation for N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-methylbenzamide?
The canonical SMILES for N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Br.
What is the InChIKey of N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-methylbenzamide?
The InChIKey is YJSJEKFVLOBRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3OS/c1-19-12-13-22(18-23(19)27)25(31)28-26(32)30-16-14-29(15-17-30)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,24H,14-17H2,1H3,(H,28,31,32).
What are the key properties of N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-methylbenzamide?
N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-methylbenzamide has a molecular weight of 508.49 g/mol, XLogP of 5.18, 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)-3-bromo-4-methylbenzamide is sourced from PubChem (CID 4945699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).