N-(2,5-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide

C20H31N3OS — CID 4112846

IUPACN-(2,5-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)c1
InChIInChI=1S/C20H31N3OS/c1-15-6-7-16(2)19(13-15)21-20(25)23-10-8-17(9-11-23)22(3)14-18-5-4-12-24-18/h6-7,13,17-18H,4-5,8-12,14H2,1-3H3,(H,21,25)
InChIKeyCPABGGWIKPVTAR-UHFFFAOYSA-N
MW361.56 g/mol
LogP3.58
Rot. Bonds4

About N-(2,5-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide

N-(2,5-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide (PubChem CID 4112846) has the molecular formula C20H31N3OS and a molecular weight of 361.56 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide
PubChem CID4112846
Molecular FormulaC20H31N3OS
Molecular Weight361.56 g/mol
Exact Mass361.22
IUPAC NameN-(2,5-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)c1
InChIInChI=1S/C20H31N3OS/c1-15-6-7-16(2)19(13-15)21-20(25)23-10-8-17(9-11-23)22(3)14-18-5-4-12-24-18/h6-7,13,17-18H,4-5,8-12,14H2,1-3H3,(H,21,25)
InChIKeyCPABGGWIKPVTAR-UHFFFAOYSA-N
XLogP3.58
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 53.58
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 N-(2,5-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide?
The IUPAC name of N-(2,5-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide (CID 4112846) is N-(2,5-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide is Cc1ccc(C)c(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide?
The InChIKey is CPABGGWIKPVTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3OS/c1-15-6-7-16(2)19(13-15)21-20(25)23-10-8-17(9-11-23)22(3)14-18-5-4-12-24-18/h6-7,13,17-18H,4-5,8-12,14H2,1-3H3,(H,21,25).
What are the key properties of N-(2,5-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide?
N-(2,5-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide has a molecular weight of 361.56 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide is sourced from PubChem (CID 4112846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).