N-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbothioamide

C14H20N2OS — CID 972502

IUPACN-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCC(O)CC2)c1C
InChIInChI=1S/C14H20N2OS/c1-10-4-3-5-13(11(10)2)15-14(18)16-8-6-12(17)7-9-16/h3-5,12,17H,6-9H2,1-2H3,(H,15,18)
InChIKeyLIUPOMCHGNRTGS-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.46
Rot. Bonds1

About N-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbothioamide

N-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbothioamide (PubChem CID 972502) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbothioamide
PubChem CID972502
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC NameN-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCC(O)CC2)c1C
InChIInChI=1S/C14H20N2OS/c1-10-4-3-5-13(11(10)2)15-14(18)16-8-6-12(17)7-9-16/h3-5,12,17H,6-9H2,1-2H3,(H,15,18)
InChIKeyLIUPOMCHGNRTGS-UHFFFAOYSA-N
XLogP2.46
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbothioamide?
The IUPAC name of N-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbothioamide (CID 972502) is N-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbothioamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbothioamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbothioamide is Cc1cccc(NC(=S)N2CCC(O)CC2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbothioamide?
The InChIKey is LIUPOMCHGNRTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-10-4-3-5-13(11(10)2)15-14(18)16-8-6-12(17)7-9-16/h3-5,12,17H,6-9H2,1-2H3,(H,15,18).
What are the key properties of N-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbothioamide?
N-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbothioamide has a molecular weight of 264.39 g/mol, XLogP of 2.46, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbothioamide is sourced from PubChem (CID 972502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).