(3S,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide

C18H27N3O2S2 — CID 27520918

IUPAC(3S,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
SMILESC[C@H]1C[C@H](C)CN(C(=S)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C18H27N3O2S2/c1-14-11-15(2)13-20(12-14)18(24)19-16-5-7-17(8-6-16)25(22,23)21-9-3-4-10-21/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,19,24)/t14-,15-/m0/s1
InChIKeyGNDLEVXHZIBODF-GJZGRUSLSA-N
MW381.57 g/mol
LogP3.15
Rot. Bonds3

About (3S,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide

(3S,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide (PubChem CID 27520918) has the molecular formula C18H27N3O2S2 and a molecular weight of 381.57 g/mol. Its IUPAC name is (3S,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name(3S,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
PubChem CID27520918
Molecular FormulaC18H27N3O2S2
Molecular Weight381.57 g/mol
Exact Mass381.15
IUPAC Name(3S,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
SMILESC[C@H]1C[C@H](C)CN(C(=S)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C18H27N3O2S2/c1-14-11-15(2)13-20(12-14)18(24)19-16-5-7-17(8-6-16)25(22,23)21-9-3-4-10-21/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,19,24)/t14-,15-/m0/s1
InChIKeyGNDLEVXHZIBODF-GJZGRUSLSA-N
XLogP3.15
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-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

(3R,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27520917
(2R,6S)-2,6-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27520920
3,5-dimethyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 17441399
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]cyclobutanecarboxamide
CID 7921879
1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea
CID 27521970
N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743430
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 166406241
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 42959127
1-[(1S,2R)-2-methylcyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 8624511
1-(4-butylphenyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea
CID 29057113
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide?
The IUPAC name of (3S,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide (CID 27520918) is (3S,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for (3S,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for (3S,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide is C[C@H]1C[C@H](C)CN(C(=S)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1.
What is the InChIKey of (3S,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide?
The InChIKey is GNDLEVXHZIBODF-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H27N3O2S2/c1-14-11-15(2)13-20(12-14)18(24)19-16-5-7-17(8-6-16)25(22,23)21-9-3-4-10-21/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,19,24)/t14-,15-/m0/s1.
What are the key properties of (3S,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide?
(3S,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide has a molecular weight of 381.57 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 27520918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).