4-benzhydryl-N-(2-methoxyethyl)piperazine-1-carbothioamide

C21H27N3OS — CID 2956553

IUPAC4-benzhydryl-N-(2-methoxyethyl)piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H27N3OS/c1-25-17-12-22-21(26)24-15-13-23(14-16-24)20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3,(H,22,26)
InChIKeyKZJYVEQPGHQJHV-UHFFFAOYSA-N
MW369.53 g/mol
LogP2.91
Rot. Bonds6

About 4-benzhydryl-N-(2-methoxyethyl)piperazine-1-carbothioamide

4-benzhydryl-N-(2-methoxyethyl)piperazine-1-carbothioamide (PubChem CID 2956553) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 4-benzhydryl-N-(2-methoxyethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzhydryl-N-(2-methoxyethyl)piperazine-1-carbothioamide
PubChem CID2956553
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name4-benzhydryl-N-(2-methoxyethyl)piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H27N3OS/c1-25-17-12-22-21(26)24-15-13-23(14-16-24)20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3,(H,22,26)
InChIKeyKZJYVEQPGHQJHV-UHFFFAOYSA-N
XLogP2.91
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-benzhydryl-N-(2-methoxyethyl)piperazine-1-carbothioamide (CID 2956553) is 4-benzhydryl-N-(2-methoxyethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzhydryl-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-benzhydryl-N-(2-methoxyethyl)piperazine-1-carbothioamide is COCCNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-benzhydryl-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The InChIKey is KZJYVEQPGHQJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-25-17-12-22-21(26)24-15-13-23(14-16-24)20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3,(H,22,26).
What are the key properties of 4-benzhydryl-N-(2-methoxyethyl)piperazine-1-carbothioamide?
4-benzhydryl-N-(2-methoxyethyl)piperazine-1-carbothioamide has a molecular weight of 369.53 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-N-(2-methoxyethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2956553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).