N-(benzhydrylideneamino)piperazine-1-carbothioamide

C18H20N4S — CID 71730843

IUPACN-(benzhydrylideneamino)piperazine-1-carbothioamide
SMILESS=C(NN=C(c1ccccc1)c1ccccc1)N1CCNCC1
InChIInChI=1S/C18H20N4S/c23-18(22-13-11-19-12-14-22)21-20-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,19H,11-14H2,(H,21,23)
InChIKeyVPQOTCZPRMHAIH-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.22
Rot. Bonds3

About N-(benzhydrylideneamino)piperazine-1-carbothioamide

N-(benzhydrylideneamino)piperazine-1-carbothioamide (PubChem CID 71730843) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is N-(benzhydrylideneamino)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(benzhydrylideneamino)piperazine-1-carbothioamide
PubChem CID71730843
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC NameN-(benzhydrylideneamino)piperazine-1-carbothioamide
SMILESS=C(NN=C(c1ccccc1)c1ccccc1)N1CCNCC1
InChIInChI=1S/C18H20N4S/c23-18(22-13-11-19-12-14-22)21-20-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,19H,11-14H2,(H,21,23)
InChIKeyVPQOTCZPRMHAIH-UHFFFAOYSA-N
XLogP2.22
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(benzhydrylideneamino)piperazine-1-carbothioamide?
The IUPAC name of N-(benzhydrylideneamino)piperazine-1-carbothioamide (CID 71730843) is N-(benzhydrylideneamino)piperazine-1-carbothioamide.
What is the SMILES notation for N-(benzhydrylideneamino)piperazine-1-carbothioamide?
The canonical SMILES for N-(benzhydrylideneamino)piperazine-1-carbothioamide is S=C(NN=C(c1ccccc1)c1ccccc1)N1CCNCC1.
What is the InChIKey of N-(benzhydrylideneamino)piperazine-1-carbothioamide?
The InChIKey is VPQOTCZPRMHAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S/c23-18(22-13-11-19-12-14-22)21-20-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,19H,11-14H2,(H,21,23).
What are the key properties of N-(benzhydrylideneamino)piperazine-1-carbothioamide?
N-(benzhydrylideneamino)piperazine-1-carbothioamide has a molecular weight of 324.45 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzhydrylideneamino)piperazine-1-carbothioamide is sourced from PubChem (CID 71730843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).