4-[butyl(methyl)amino]-N-(4-methoxyphenyl)piperidine-1-carbothioamide

C18H29N3OS — CID 4105404

IUPAC4-[butyl(methyl)amino]-N-(4-methoxyphenyl)piperidine-1-carbothioamide
SMILESCCCCN(C)C1CCN(C(=S)Nc2ccc(OC)cc2)CC1
InChIInChI=1S/C18H29N3OS/c1-4-5-12-20(2)16-10-13-21(14-11-16)18(23)19-15-6-8-17(22-3)9-7-15/h6-9,16H,4-5,10-14H2,1-3H3,(H,19,23)
InChIKeyVDHODBWYTMUNNU-UHFFFAOYSA-N
MW335.52 g/mol
LogP3.59
Rot. Bonds6

About 4-[butyl(methyl)amino]-N-(4-methoxyphenyl)piperidine-1-carbothioamide

4-[butyl(methyl)amino]-N-(4-methoxyphenyl)piperidine-1-carbothioamide (PubChem CID 4105404) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is 4-[butyl(methyl)amino]-N-(4-methoxyphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[butyl(methyl)amino]-N-(4-methoxyphenyl)piperidine-1-carbothioamide
PubChem CID4105404
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name4-[butyl(methyl)amino]-N-(4-methoxyphenyl)piperidine-1-carbothioamide
SMILESCCCCN(C)C1CCN(C(=S)Nc2ccc(OC)cc2)CC1
InChIInChI=1S/C18H29N3OS/c1-4-5-12-20(2)16-10-13-21(14-11-16)18(23)19-15-6-8-17(22-3)9-7-15/h6-9,16H,4-5,10-14H2,1-3H3,(H,19,23)
InChIKeyVDHODBWYTMUNNU-UHFFFAOYSA-N
XLogP3.59
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[butyl(methyl)amino]-N-(4-methoxyphenyl)piperidine-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-[butyl(methyl)amino]-N-(4-methoxyphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[butyl(methyl)amino]-N-(4-methoxyphenyl)piperidine-1-carbothioamide (CID 4105404) is 4-[butyl(methyl)amino]-N-(4-methoxyphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[butyl(methyl)amino]-N-(4-methoxyphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[butyl(methyl)amino]-N-(4-methoxyphenyl)piperidine-1-carbothioamide is CCCCN(C)C1CCN(C(=S)Nc2ccc(OC)cc2)CC1.
What is the InChIKey of 4-[butyl(methyl)amino]-N-(4-methoxyphenyl)piperidine-1-carbothioamide?
The InChIKey is VDHODBWYTMUNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-4-5-12-20(2)16-10-13-21(14-11-16)18(23)19-15-6-8-17(22-3)9-7-15/h6-9,16H,4-5,10-14H2,1-3H3,(H,19,23).
What are the key properties of 4-[butyl(methyl)amino]-N-(4-methoxyphenyl)piperidine-1-carbothioamide?
4-[butyl(methyl)amino]-N-(4-methoxyphenyl)piperidine-1-carbothioamide has a molecular weight of 335.52 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(methyl)amino]-N-(4-methoxyphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 4105404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).