(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'}

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Related Compounds

2,6-dimethyl-N-octylpiperidine-1-carbothioamide
CID 3437179
N-butyl-2-ethyl-5-methylpyrrolidine-1-carbothioamide
CID 116509857
N-butyl-2-methylpiperidine-1-carbothioamide
CID 19653959
N-pentylpyrrolidine-1-carbothioamide
CID 127515670
(2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-N-octylpyrrolidine-1-carbothioamide
CID 134155281
2-[(dimethylamino)methyl]-N-hexylpyrrolidine-1-carbothioamide
CID 55186357
1-cyclopentyl-3-heptylthiourea
CID 19650876
N-hexyl-2-[2-(hydroxymethyl)-6-methylpiperidin-1-yl]acetamide
CID 110017014
N-butylazetidine-1-carbothioamide
CID 115576699
1-butyl-3-heptylthiourea
CID 19650868
N-butyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide
CID 115633568
1-dodecyl-3-(oxolan-2-ylmethyl)thiourea
CID 19651400

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).