4-[methyl(oxolan-2-ylmethyl)amino]-N-(3-methylphenyl)piperidine-1-carbothioamide

C19H29N3OS — CID 4112844

IUPAC4-[methyl(oxolan-2-ylmethyl)amino]-N-(3-methylphenyl)piperidine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)c1
InChIInChI=1S/C19H29N3OS/c1-15-5-3-6-16(13-15)20-19(24)22-10-8-17(9-11-22)21(2)14-18-7-4-12-23-18/h3,5-6,13,17-18H,4,7-12,14H2,1-2H3,(H,20,24)
InChIKeyUHZOJTKDLDORJG-UHFFFAOYSA-N
MW347.53 g/mol
LogP3.27
Rot. Bonds4

About 4-[methyl(oxolan-2-ylmethyl)amino]-N-(3-methylphenyl)piperidine-1-carbothioamide

4-[methyl(oxolan-2-ylmethyl)amino]-N-(3-methylphenyl)piperidine-1-carbothioamide (PubChem CID 4112844) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is 4-[methyl(oxolan-2-ylmethyl)amino]-N-(3-methylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[methyl(oxolan-2-ylmethyl)amino]-N-(3-methylphenyl)piperidine-1-carbothioamide
PubChem CID4112844
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC Name4-[methyl(oxolan-2-ylmethyl)amino]-N-(3-methylphenyl)piperidine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)c1
InChIInChI=1S/C19H29N3OS/c1-15-5-3-6-16(13-15)20-19(24)22-10-8-17(9-11-22)21(2)14-18-7-4-12-23-18/h3,5-6,13,17-18H,4,7-12,14H2,1-2H3,(H,20,24)
InChIKeyUHZOJTKDLDORJG-UHFFFAOYSA-N
XLogP3.27
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 53.27
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 4-[methyl(oxolan-2-ylmethyl)amino]-N-(3-methylphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[methyl(oxolan-2-ylmethyl)amino]-N-(3-methylphenyl)piperidine-1-carbothioamide (CID 4112844) is 4-[methyl(oxolan-2-ylmethyl)amino]-N-(3-methylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[methyl(oxolan-2-ylmethyl)amino]-N-(3-methylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[methyl(oxolan-2-ylmethyl)amino]-N-(3-methylphenyl)piperidine-1-carbothioamide is Cc1cccc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)c1.
What is the InChIKey of 4-[methyl(oxolan-2-ylmethyl)amino]-N-(3-methylphenyl)piperidine-1-carbothioamide?
The InChIKey is UHZOJTKDLDORJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3OS/c1-15-5-3-6-16(13-15)20-19(24)22-10-8-17(9-11-22)21(2)14-18-7-4-12-23-18/h3,5-6,13,17-18H,4,7-12,14H2,1-2H3,(H,20,24).
What are the key properties of 4-[methyl(oxolan-2-ylmethyl)amino]-N-(3-methylphenyl)piperidine-1-carbothioamide?
4-[methyl(oxolan-2-ylmethyl)amino]-N-(3-methylphenyl)piperidine-1-carbothioamide has a molecular weight of 347.53 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(oxolan-2-ylmethyl)amino]-N-(3-methylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 4112844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).