4-benzhydrylidene-N-methylpiperidine-1-carbothioamide

C20H22N2S — CID 15069115

IUPAC4-benzhydrylidene-N-methylpiperidine-1-carbothioamide
SMILESCNC(=S)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C20H22N2S/c1-21-20(23)22-14-12-18(13-15-22)19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11H,12-15H2,1H3,(H,21,23)
InChIKeyXZTUXRYOYIVKHZ-UHFFFAOYSA-N
MW322.48 g/mol
LogP4.09
Rot. Bonds2

About 4-benzhydrylidene-N-methylpiperidine-1-carbothioamide

4-benzhydrylidene-N-methylpiperidine-1-carbothioamide (PubChem CID 15069115) has the molecular formula C20H22N2S and a molecular weight of 322.48 g/mol. Its IUPAC name is 4-benzhydrylidene-N-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name4-benzhydrylidene-N-methylpiperidine-1-carbothioamide
PubChem CID15069115
Molecular FormulaC20H22N2S
Molecular Weight322.48 g/mol
Exact Mass322.15
IUPAC Name4-benzhydrylidene-N-methylpiperidine-1-carbothioamide
SMILESCNC(=S)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C20H22N2S/c1-21-20(23)22-14-12-18(13-15-22)19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11H,12-15H2,1H3,(H,21,23)
InChIKeyXZTUXRYOYIVKHZ-UHFFFAOYSA-N
XLogP4.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-benzhydrylidene-N-methylpiperidine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzhydrylidene-N-methylpiperidine-1-carbothioamide?
The IUPAC name of 4-benzhydrylidene-N-methylpiperidine-1-carbothioamide (CID 15069115) is 4-benzhydrylidene-N-methylpiperidine-1-carbothioamide.
What is the SMILES notation for 4-benzhydrylidene-N-methylpiperidine-1-carbothioamide?
The canonical SMILES for 4-benzhydrylidene-N-methylpiperidine-1-carbothioamide is CNC(=S)N1CCC(=C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-benzhydrylidene-N-methylpiperidine-1-carbothioamide?
The InChIKey is XZTUXRYOYIVKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2S/c1-21-20(23)22-14-12-18(13-15-22)19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11H,12-15H2,1H3,(H,21,23).
What are the key properties of 4-benzhydrylidene-N-methylpiperidine-1-carbothioamide?
4-benzhydrylidene-N-methylpiperidine-1-carbothioamide has a molecular weight of 322.48 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydrylidene-N-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 15069115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).