(3S,5R)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide

C16H24N2S — CID 7765193

IUPAC(3S,5R)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide
SMILESCc1cccc(C)c1NC(=S)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C16H24N2S/c1-11-8-12(2)10-18(9-11)16(19)17-15-13(3)6-5-7-14(15)4/h5-7,11-12H,8-10H2,1-4H3,(H,17,19)/t11-,12+
InChIKeyDSNIDPHHWIMMTM-TXEJJXNPSA-N
MW276.45 g/mol
LogP3.98
Rot. Bonds1

About (3S,5R)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide

(3S,5R)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide (PubChem CID 7765193) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is (3S,5R)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name(3S,5R)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide
PubChem CID7765193
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name(3S,5R)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide
SMILESCc1cccc(C)c1NC(=S)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C16H24N2S/c1-11-8-12(2)10-18(9-11)16(19)17-15-13(3)6-5-7-14(15)4/h5-7,11-12H,8-10H2,1-4H3,(H,17,19)/t11-,12+
InChIKeyDSNIDPHHWIMMTM-TXEJJXNPSA-N
XLogP3.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S,5S)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide
CID 7765195
N-(2,6-dimethylphenyl)azepane-1-carbothioamide
CID 4144359
4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
CID 23962507
N-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5192797
4-[cyclopentyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide
CID 4119386
4-(2,3-dimethylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
CID 23798679
4-[cycloheptyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide
CID 4668355
3,5-dimethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
CID 19654078
N-(2,6-dimethylphenyl)-2-[[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]acetamide
CID 51167321
N-(2,6-dimethylphenyl)-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 55353418
N-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 27057320
2,6-dimethyl-N-(2-methylphenyl)morpholine-4-carbothioamide
CID 2807315

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide?
The IUPAC name of (3S,5R)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide (CID 7765193) is (3S,5R)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide.
What is the SMILES notation for (3S,5R)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide?
The canonical SMILES for (3S,5R)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide is Cc1cccc(C)c1NC(=S)N1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of (3S,5R)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide?
The InChIKey is DSNIDPHHWIMMTM-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H24N2S/c1-11-8-12(2)10-18(9-11)16(19)17-15-13(3)6-5-7-14(15)4/h5-7,11-12H,8-10H2,1-4H3,(H,17,19)/t11-,12+.
What are the key properties of (3S,5R)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide?
(3S,5R)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide has a molecular weight of 276.45 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide is sourced from PubChem (CID 7765193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).