4-tert-butyl-N-(4-methylpiperidine-1-carbothioyl)benzamide

C18H26N2OS — CID 833347

IUPAC4-tert-butyl-N-(4-methylpiperidine-1-carbothioyl)benzamide
SMILESCC1CCN(C(=S)NC(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C18H26N2OS/c1-13-9-11-20(12-10-13)17(22)19-16(21)14-5-7-15(8-6-14)18(2,3)4/h5-8,13H,9-12H2,1-4H3,(H,19,21,22)
InChIKeyKDLAILAXWBGDFH-UHFFFAOYSA-N
MW318.49 g/mol
LogP3.73
Rot. Bonds1

About 4-tert-butyl-N-(4-methylpiperidine-1-carbothioyl)benzamide

4-tert-butyl-N-(4-methylpiperidine-1-carbothioyl)benzamide (PubChem CID 833347) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is 4-tert-butyl-N-(4-methylpiperidine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(4-methylpiperidine-1-carbothioyl)benzamide
PubChem CID833347
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name4-tert-butyl-N-(4-methylpiperidine-1-carbothioyl)benzamide
SMILESCC1CCN(C(=S)NC(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C18H26N2OS/c1-13-9-11-20(12-10-13)17(22)19-16(21)14-5-7-15(8-6-14)18(2,3)4/h5-8,13H,9-12H2,1-4H3,(H,19,21,22)
InChIKeyKDLAILAXWBGDFH-UHFFFAOYSA-N
XLogP3.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-N-(4-methylpiperidine-1-carbothioyl)benzamide 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-tert-butyl-N-(4-methylpiperidine-1-carbothioyl)benzamide?
The IUPAC name of 4-tert-butyl-N-(4-methylpiperidine-1-carbothioyl)benzamide (CID 833347) is 4-tert-butyl-N-(4-methylpiperidine-1-carbothioyl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(4-methylpiperidine-1-carbothioyl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(4-methylpiperidine-1-carbothioyl)benzamide is CC1CCN(C(=S)NC(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 4-tert-butyl-N-(4-methylpiperidine-1-carbothioyl)benzamide?
The InChIKey is KDLAILAXWBGDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS/c1-13-9-11-20(12-10-13)17(22)19-16(21)14-5-7-15(8-6-14)18(2,3)4/h5-8,13H,9-12H2,1-4H3,(H,19,21,22).
What are the key properties of 4-tert-butyl-N-(4-methylpiperidine-1-carbothioyl)benzamide?
4-tert-butyl-N-(4-methylpiperidine-1-carbothioyl)benzamide has a molecular weight of 318.49 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(4-methylpiperidine-1-carbothioyl)benzamide is sourced from PubChem (CID 833347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).