(2S,6S)-N-decyl-2,6-dimethylpiperidine-1-carbothioamide

C18H36N2S — CID 98157750

IUPAC(2S,6S)-N-decyl-2,6-dimethylpiperidine-1-carbothioamide
SMILESCCCCCCCCCCNC(=S)N1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C18H36N2S/c1-4-5-6-7-8-9-10-11-15-19-18(21)20-16(2)13-12-14-17(20)3/h16-17H,4-15H2,1-3H3,(H,19,21)/t16-,17-/m0/s1
InChIKeyIVDHRGNKLIOQMM-IRXDYDNUSA-N
MW312.57 g/mol
LogP5.26
Rot. Bonds9

About (2S,6S)-N-decyl-2,6-dimethylpiperidine-1-carbothioamide

(2S,6S)-N-decyl-2,6-dimethylpiperidine-1-carbothioamide (PubChem CID 98157750) has the molecular formula C18H36N2S and a molecular weight of 312.57 g/mol. Its IUPAC name is (2S,6S)-N-decyl-2,6-dimethylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name(2S,6S)-N-decyl-2,6-dimethylpiperidine-1-carbothioamide
PubChem CID98157750
Molecular FormulaC18H36N2S
Molecular Weight312.57 g/mol
Exact Mass312.26
IUPAC Name(2S,6S)-N-decyl-2,6-dimethylpiperidine-1-carbothioamide
SMILESCCCCCCCCCCNC(=S)N1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C18H36N2S/c1-4-5-6-7-8-9-10-11-15-19-18(21)20-16(2)13-12-14-17(20)3/h16-17H,4-15H2,1-3H3,(H,19,21)/t16-,17-/m0/s1
InChIKeyIVDHRGNKLIOQMM-IRXDYDNUSA-N
XLogP5.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.57
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,6S)-N-decyl-2,6-dimethylpiperidine-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 (2S,6S)-N-decyl-2,6-dimethylpiperidine-1-carbothioamide?
The IUPAC name of (2S,6S)-N-decyl-2,6-dimethylpiperidine-1-carbothioamide (CID 98157750) is (2S,6S)-N-decyl-2,6-dimethylpiperidine-1-carbothioamide.
What is the SMILES notation for (2S,6S)-N-decyl-2,6-dimethylpiperidine-1-carbothioamide?
The canonical SMILES for (2S,6S)-N-decyl-2,6-dimethylpiperidine-1-carbothioamide is CCCCCCCCCCNC(=S)N1[C@@H](C)CCC[C@@H]1C.
What is the InChIKey of (2S,6S)-N-decyl-2,6-dimethylpiperidine-1-carbothioamide?
The InChIKey is IVDHRGNKLIOQMM-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H36N2S/c1-4-5-6-7-8-9-10-11-15-19-18(21)20-16(2)13-12-14-17(20)3/h16-17H,4-15H2,1-3H3,(H,19,21)/t16-,17-/m0/s1.
What are the key properties of (2S,6S)-N-decyl-2,6-dimethylpiperidine-1-carbothioamide?
(2S,6S)-N-decyl-2,6-dimethylpiperidine-1-carbothioamide has a molecular weight of 312.57 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-N-decyl-2,6-dimethylpiperidine-1-carbothioamide is sourced from PubChem (CID 98157750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).