N-(4-benzylpiperazine-1-carbothioyl)benzamide

C19H21N3OS — CID 739305

IUPACN-(4-benzylpiperazine-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C19H21N3OS/c23-18(17-9-5-2-6-10-17)20-19(24)22-13-11-21(12-14-22)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,20,23,24)
InChIKeyHQNDQGGVWZNHNZ-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.52
Rot. Bonds3

About N-(4-benzylpiperazine-1-carbothioyl)benzamide

N-(4-benzylpiperazine-1-carbothioyl)benzamide (PubChem CID 739305) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is N-(4-benzylpiperazine-1-carbothioyl)benzamide.

Molecular Properties

Compound NameN-(4-benzylpiperazine-1-carbothioyl)benzamide
PubChem CID739305
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC NameN-(4-benzylpiperazine-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C19H21N3OS/c23-18(17-9-5-2-6-10-17)20-19(24)22-13-11-21(12-14-22)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,20,23,24)
InChIKeyHQNDQGGVWZNHNZ-UHFFFAOYSA-N
XLogP2.52
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.52
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 N-(4-benzylpiperazine-1-carbothioyl)benzamide?
The IUPAC name of N-(4-benzylpiperazine-1-carbothioyl)benzamide (CID 739305) is N-(4-benzylpiperazine-1-carbothioyl)benzamide.
What is the SMILES notation for N-(4-benzylpiperazine-1-carbothioyl)benzamide?
The canonical SMILES for N-(4-benzylpiperazine-1-carbothioyl)benzamide is O=C(NC(=S)N1CCN(Cc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of N-(4-benzylpiperazine-1-carbothioyl)benzamide?
The InChIKey is HQNDQGGVWZNHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c23-18(17-9-5-2-6-10-17)20-19(24)22-13-11-21(12-14-22)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,20,23,24).
What are the key properties of N-(4-benzylpiperazine-1-carbothioyl)benzamide?
N-(4-benzylpiperazine-1-carbothioyl)benzamide has a molecular weight of 339.46 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzylpiperazine-1-carbothioyl)benzamide is sourced from PubChem (CID 739305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).