(3S)-3-hydroxy-N-(2-methylphenyl)piperidine-1-carbothioamide

C13H18N2OS — CID 8628233

IUPAC(3S)-3-hydroxy-N-(2-methylphenyl)piperidine-1-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCC[C@H](O)C1
InChIInChI=1S/C13H18N2OS/c1-10-5-2-3-7-12(10)14-13(17)15-8-4-6-11(16)9-15/h2-3,5,7,11,16H,4,6,8-9H2,1H3,(H,14,17)/t11-/m0/s1
InChIKeyVNUWIDJBXNRXCA-NSHDSACASA-N
MW250.37 g/mol
LogP2.15
Rot. Bonds1

About (3S)-3-hydroxy-N-(2-methylphenyl)piperidine-1-carbothioamide

(3S)-3-hydroxy-N-(2-methylphenyl)piperidine-1-carbothioamide (PubChem CID 8628233) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is (3S)-3-hydroxy-N-(2-methylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name(3S)-3-hydroxy-N-(2-methylphenyl)piperidine-1-carbothioamide
PubChem CID8628233
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name(3S)-3-hydroxy-N-(2-methylphenyl)piperidine-1-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCC[C@H](O)C1
InChIInChI=1S/C13H18N2OS/c1-10-5-2-3-7-12(10)14-13(17)15-8-4-6-11(16)9-15/h2-3,5,7,11,16H,4,6,8-9H2,1H3,(H,14,17)/t11-/m0/s1
InChIKeyVNUWIDJBXNRXCA-NSHDSACASA-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

(3S)-1-[(2-methylphenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628888
1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605
(3R)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide
CID 8628249
(3S)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide
CID 8628247
(3R)-N-(3-chloro-4-methylphenyl)-3-hydroxypiperidine-1-carbothioamide
CID 8669572
2,6-dimethyl-N-(2-methylphenyl)morpholine-4-carbothioamide
CID 2807315
(3R)-N-(4-fluorophenyl)-3-hydroxypiperidine-1-carbothioamide
CID 8669559
N-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide
CID 3478080
N,4-bis(2-methylphenyl)piperazine-1-carbothioamide
CID 779377
N-(2-methylphenyl)-4-(thian-4-yl)piperazine-1-carbothioamide
CID 100569091
4-[hydroxy(diphenyl)methyl]-N-(2-methylphenyl)piperidine-1-carbothioamide
CID 17322028
N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 8619696

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-N-(2-methylphenyl)piperidine-1-carbothioamide?
The IUPAC name of (3S)-3-hydroxy-N-(2-methylphenyl)piperidine-1-carbothioamide (CID 8628233) is (3S)-3-hydroxy-N-(2-methylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for (3S)-3-hydroxy-N-(2-methylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for (3S)-3-hydroxy-N-(2-methylphenyl)piperidine-1-carbothioamide is Cc1ccccc1NC(=S)N1CCC[C@H](O)C1.
What is the InChIKey of (3S)-3-hydroxy-N-(2-methylphenyl)piperidine-1-carbothioamide?
The InChIKey is VNUWIDJBXNRXCA-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2OS/c1-10-5-2-3-7-12(10)14-13(17)15-8-4-6-11(16)9-15/h2-3,5,7,11,16H,4,6,8-9H2,1H3,(H,14,17)/t11-/m0/s1.
What are the key properties of (3S)-3-hydroxy-N-(2-methylphenyl)piperidine-1-carbothioamide?
(3S)-3-hydroxy-N-(2-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-(2-methylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 8628233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).