1-(3-hydroxy-2-methylpropyl)-4-methylpiperidine-4-carbothioamide

C11H22N2OS — CID 107161484

IUPAC1-(3-hydroxy-2-methylpropyl)-4-methylpiperidine-4-carbothioamide
SMILESCC(CO)CN1CCC(C)(C(N)=S)CC1
InChIInChI=1S/C11H22N2OS/c1-9(8-14)7-13-5-3-11(2,4-6-13)10(12)15/h9,14H,3-8H2,1-2H3,(H2,12,15)
InChIKeyYTPNCTOBXXOSGK-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.00
Rot. Bonds4

About 1-(3-hydroxy-2-methylpropyl)-4-methylpiperidine-4-carbothioamide

1-(3-hydroxy-2-methylpropyl)-4-methylpiperidine-4-carbothioamide (PubChem CID 107161484) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 1-(3-hydroxy-2-methylpropyl)-4-methylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-(3-hydroxy-2-methylpropyl)-4-methylpiperidine-4-carbothioamide
PubChem CID107161484
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name1-(3-hydroxy-2-methylpropyl)-4-methylpiperidine-4-carbothioamide
SMILESCC(CO)CN1CCC(C)(C(N)=S)CC1
InChIInChI=1S/C11H22N2OS/c1-9(8-14)7-13-5-3-11(2,4-6-13)10(12)15/h9,14H,3-8H2,1-2H3,(H2,12,15)
InChIKeyYTPNCTOBXXOSGK-UHFFFAOYSA-N
XLogP1.00
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxypropyl)-4-methylpiperidine-4-carbothioamide
CID 107161389
3-(4,4-dimethylpiperidin-1-yl)-2-methylpropan-1-ol
CID 115872983
3-(4-ethyl-4-methylpiperidin-1-yl)-2-methylpropan-1-ol
CID 115872959
1-(3-hydroxypropyl)-4-methylpiperidine-4-carbothioamide
CID 107161621
4-methyl-1-(2-methylsulfanylethyl)piperidine-4-carbothioamide
CID 107161548
N'-hydroxy-4-methyl-1-(2-methylbutyl)piperidine-4-carboximidamide
CID 107161764
1-(3-methoxypropyl)-4-methylpiperidine-4-carbothioamide
CID 107161474
3-(5-azaspiro[2.3]hexan-5-yl)-2-methylpropan-1-ol
CID 104549778
4-methyl-1-(2-oxo-2-piperidin-1-ylethyl)piperidine-4-carbothioamide
CID 107161559
4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carbothioamide
CID 107161634
2-[9-[(2R)-3-hydroxy-2-methylpropyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
CID 72916174
1-(2-methoxyacetyl)-4-methylpiperidine-4-carbothioamide
CID 107160961

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-methylpropyl)-4-methylpiperidine-4-carbothioamide?
The IUPAC name of 1-(3-hydroxy-2-methylpropyl)-4-methylpiperidine-4-carbothioamide (CID 107161484) is 1-(3-hydroxy-2-methylpropyl)-4-methylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-(3-hydroxy-2-methylpropyl)-4-methylpiperidine-4-carbothioamide?
The canonical SMILES for 1-(3-hydroxy-2-methylpropyl)-4-methylpiperidine-4-carbothioamide is CC(CO)CN1CCC(C)(C(N)=S)CC1.
What is the InChIKey of 1-(3-hydroxy-2-methylpropyl)-4-methylpiperidine-4-carbothioamide?
The InChIKey is YTPNCTOBXXOSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-9(8-14)7-13-5-3-11(2,4-6-13)10(12)15/h9,14H,3-8H2,1-2H3,(H2,12,15).
What are the key properties of 1-(3-hydroxy-2-methylpropyl)-4-methylpiperidine-4-carbothioamide?
1-(3-hydroxy-2-methylpropyl)-4-methylpiperidine-4-carbothioamide has a molecular weight of 230.38 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-methylpropyl)-4-methylpiperidine-4-carbothioamide is sourced from PubChem (CID 107161484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).