4-benzhydryl-N-(4-ethoxyphenyl)piperazine-1-carbothioamide

C26H29N3OS — CID 4268834

IUPAC4-benzhydryl-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H29N3OS/c1-2-30-24-15-13-23(14-16-24)27-26(31)29-19-17-28(18-20-29)25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,25H,2,17-20H2,1H3,(H,27,31)
InChIKeyOSSRPHQRWXSCLL-UHFFFAOYSA-N
MW431.61 g/mol
LogP5.19
Rot. Bonds6

About 4-benzhydryl-N-(4-ethoxyphenyl)piperazine-1-carbothioamide

4-benzhydryl-N-(4-ethoxyphenyl)piperazine-1-carbothioamide (PubChem CID 4268834) has the molecular formula C26H29N3OS and a molecular weight of 431.61 g/mol. Its IUPAC name is 4-benzhydryl-N-(4-ethoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzhydryl-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
PubChem CID4268834
Molecular FormulaC26H29N3OS
Molecular Weight431.61 g/mol
Exact Mass431.20
IUPAC Name4-benzhydryl-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H29N3OS/c1-2-30-24-15-13-23(14-16-24)27-26(31)29-19-17-28(18-20-29)25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,25H,2,17-20H2,1H3,(H,27,31)
InChIKeyOSSRPHQRWXSCLL-UHFFFAOYSA-N
XLogP5.19
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.61
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-N-(4-ethoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-benzhydryl-N-(4-ethoxyphenyl)piperazine-1-carbothioamide (CID 4268834) is 4-benzhydryl-N-(4-ethoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzhydryl-N-(4-ethoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-benzhydryl-N-(4-ethoxyphenyl)piperazine-1-carbothioamide is CCOc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-benzhydryl-N-(4-ethoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is OSSRPHQRWXSCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3OS/c1-2-30-24-15-13-23(14-16-24)27-26(31)29-19-17-28(18-20-29)25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,25H,2,17-20H2,1H3,(H,27,31).
What are the key properties of 4-benzhydryl-N-(4-ethoxyphenyl)piperazine-1-carbothioamide?
4-benzhydryl-N-(4-ethoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 431.61 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-N-(4-ethoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 4268834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).