4-[methyl(oxolan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide

C21H33N3OS — CID 4112938

IUPAC4-[methyl(oxolan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide
SMILESCc1cc(C)c(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)c(C)c1
InChIInChI=1S/C21H33N3OS/c1-15-12-16(2)20(17(3)13-15)22-21(26)24-9-7-18(8-10-24)23(4)14-19-6-5-11-25-19/h12-13,18-19H,5-11,14H2,1-4H3,(H,22,26)
InChIKeyMCCIJRBAHQDPJL-UHFFFAOYSA-N
MW375.58 g/mol
LogP3.88
Rot. Bonds4

About 4-[methyl(oxolan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide

4-[methyl(oxolan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide (PubChem CID 4112938) has the molecular formula C21H33N3OS and a molecular weight of 375.58 g/mol. Its IUPAC name is 4-[methyl(oxolan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[methyl(oxolan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide
PubChem CID4112938
Molecular FormulaC21H33N3OS
Molecular Weight375.58 g/mol
Exact Mass375.23
IUPAC Name4-[methyl(oxolan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide
SMILESCc1cc(C)c(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)c(C)c1
InChIInChI=1S/C21H33N3OS/c1-15-12-16(2)20(17(3)13-15)22-21(26)24-9-7-18(8-10-24)23(4)14-19-6-5-11-25-19/h12-13,18-19H,5-11,14H2,1-4H3,(H,22,26)
InChIKeyMCCIJRBAHQDPJL-UHFFFAOYSA-N
XLogP3.88
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.58
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N4-(2,6-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 2807314
1-(4-Butylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2941776
N-(3,5-dimethylphenyl)-4-[methyl(tetrahydrofuran-2-ylmethyl)amino]piperidine-1-carbothioamide
CID 4112838
N-(2,6-Dimethylphenyl)-4-{methyl[(oxolan-2-YL)methyl]amino}piperidine-1-carbothioamide
CID 4112842
N-(3-methylphenyl)-4-[methyl(tetrahydrofuran-2-ylmethyl)amino]piperidine-1-carbothioamide
CID 4112844
N-(2,5-Dimethylphenyl)-4-{methyl[(oxolan-2-YL)methyl]amino}piperidine-1-carbothioamide
CID 4112846
N-(3,4-dimethylphenyl)-4-[methyl(tetrahydrofuran-2-ylmethyl)amino]piperidine-1-carbothioamide
CID 4112940
N-(2,6-dimethylphenyl)morpholine-4-carbothioamide
CID 2807309
N-(3,5-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 19654281
N-(2,4-dimethylphenyl)morpholine-4-carbothioamide
CID 800516
1-(4-Methylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2897144
1-(3,5-Dimethylphenyl)-3-(tetrahydrofuran-2-ylmethyl)thiourea
CID 2918292

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(oxolan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[methyl(oxolan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide (CID 4112938) is 4-[methyl(oxolan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[methyl(oxolan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[methyl(oxolan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide is Cc1cc(C)c(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)c(C)c1.
What is the InChIKey of 4-[methyl(oxolan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide?
The InChIKey is MCCIJRBAHQDPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3OS/c1-15-12-16(2)20(17(3)13-15)22-21(26)24-9-7-18(8-10-24)23(4)14-19-6-5-11-25-19/h12-13,18-19H,5-11,14H2,1-4H3,(H,22,26).
What are the key properties of 4-[methyl(oxolan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide?
4-[methyl(oxolan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide has a molecular weight of 375.58 g/mol, XLogP of 3.88, 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-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 4112938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).