(2S,6S)-2,6-dimethyl-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide

C18H27N3O3S2 — CID 27522121

IUPAC(2S,6S)-2,6-dimethyl-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide
SMILESC[C@H]1CCC[C@H](C)N1C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H27N3O3S2/c1-14-4-3-5-15(2)21(14)18(25)19-16-6-8-17(9-7-16)26(22,23)20-10-12-24-13-11-20/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,19,25)/t14-,15-/m0/s1
InChIKeyKSZZWHZFRCYRAH-GJZGRUSLSA-N
MW397.57 g/mol
LogP2.67
Rot. Bonds3

About (2S,6S)-2,6-dimethyl-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide

(2S,6S)-2,6-dimethyl-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide (PubChem CID 27522121) has the molecular formula C18H27N3O3S2 and a molecular weight of 397.57 g/mol. Its IUPAC name is (2S,6S)-2,6-dimethyl-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name(2S,6S)-2,6-dimethyl-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide
PubChem CID27522121
Molecular FormulaC18H27N3O3S2
Molecular Weight397.57 g/mol
Exact Mass397.15
IUPAC Name(2S,6S)-2,6-dimethyl-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide
SMILESC[C@H]1CCC[C@H](C)N1C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H27N3O3S2/c1-14-4-3-5-15(2)21(14)18(25)19-16-6-8-17(9-7-16)26(22,23)20-10-12-24-13-11-20/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,19,25)/t14-,15-/m0/s1
InChIKeyKSZZWHZFRCYRAH-GJZGRUSLSA-N
XLogP2.67
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,6S)-2,6-dimethyl-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-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

Related Compounds

(2R,6S)-2,6-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27520920
4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
CID 17271594
4-cyclohexyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
CID 17271620
1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17376071
1-cyclohexyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2210495
1-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]piperidine-4-carboxamide
CID 23879090
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]cyclopentanecarboxamide
CID 2412835
(2R)-N-(4-morpholin-4-ylsulfonylphenyl)oxolane-2-carboxamide
CID 975970
N-[4-[(4-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]acetamide
CID 1108171
1-(tert-butylamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2421720
(2S,6S)-N-(4-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 40642609
N-(4-bromophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 17381839

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2,6-dimethyl-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide?
The IUPAC name of (2S,6S)-2,6-dimethyl-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide (CID 27522121) is (2S,6S)-2,6-dimethyl-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for (2S,6S)-2,6-dimethyl-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for (2S,6S)-2,6-dimethyl-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide is C[C@H]1CCC[C@H](C)N1C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of (2S,6S)-2,6-dimethyl-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide?
The InChIKey is KSZZWHZFRCYRAH-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H27N3O3S2/c1-14-4-3-5-15(2)21(14)18(25)19-16-6-8-17(9-7-16)26(22,23)20-10-12-24-13-11-20/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,19,25)/t14-,15-/m0/s1.
What are the key properties of (2S,6S)-2,6-dimethyl-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide?
(2S,6S)-2,6-dimethyl-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide has a molecular weight of 397.57 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2,6-dimethyl-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 27522121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).