(3S)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide

C13H18N2OS — CID 8628247

IUPAC(3S)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCC[C@H](O)C2)c1
InChIInChI=1S/C13H18N2OS/c1-10-4-2-5-11(8-10)14-13(17)15-7-3-6-12(16)9-15/h2,4-5,8,12,16H,3,6-7,9H2,1H3,(H,14,17)/t12-/m0/s1
InChIKeyAXUMUBKENFECQI-LBPRGKRZSA-N
MW250.37 g/mol
LogP2.15
Rot. Bonds1

About (3S)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide

(3S)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide (PubChem CID 8628247) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is (3S)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name(3S)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide
PubChem CID8628247
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name(3S)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCC[C@H](O)C2)c1
InChIInChI=1S/C13H18N2OS/c1-10-4-2-5-11(8-10)14-13(17)15-7-3-6-12(16)9-15/h2,4-5,8,12,16H,3,6-7,9H2,1H3,(H,14,17)/t12-/m0/s1
InChIKeyAXUMUBKENFECQI-LBPRGKRZSA-N
XLogP2.15
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide
CID 8628249
(4aR,8aS)-N-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8657792
(3R)-N-(3-chloro-4-methylphenyl)-3-hydroxypiperidine-1-carbothioamide
CID 8669572
ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 7943280
(3S)-3-hydroxy-N-(2-methylphenyl)piperidine-1-carbothioamide
CID 8628233
(3R)-N-(4-fluorophenyl)-3-hydroxypiperidine-1-carbothioamide
CID 8669559
2-[(3R)-3-hydroxypiperidin-1-yl]-N-(3-methylphenyl)acetamide
CID 129367068
(3S)-1-acetyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 9039260
(3R)-1-N-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 51458679
(3S)-3-methyl-N-phenylpiperidine-1-carbothioamide
CID 785499
3-N-methyl-1-N-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 47323838
(2R)-1-[(3-methylphenyl)carbamothioyl]pyrrolidine-2-carboxamide
CID 8680082

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide?
The IUPAC name of (3S)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide (CID 8628247) is (3S)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for (3S)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for (3S)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide is Cc1cccc(NC(=S)N2CCC[C@H](O)C2)c1.
What is the InChIKey of (3S)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide?
The InChIKey is AXUMUBKENFECQI-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-10-4-2-5-11(8-10)14-13(17)15-7-3-6-12(16)9-15/h2,4-5,8,12,16H,3,6-7,9H2,1H3,(H,14,17)/t12-/m0/s1.
What are the key properties of (3S)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide?
(3S)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide has a molecular weight of 250.37 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 8628247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).