4-methyl-1-(oxan-3-yl)piperidine-4-carbothioamide

C12H22N2OS — CID 107161415

IUPAC4-methyl-1-(oxan-3-yl)piperidine-4-carbothioamide
SMILESCC1(C(N)=S)CCN(C2CCCOC2)CC1
InChIInChI=1S/C12H22N2OS/c1-12(11(13)16)4-6-14(7-5-12)10-3-2-8-15-9-10/h10H,2-9H2,1H3,(H2,13,16)
InChIKeyVEXFGNHOKHCGFX-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.55
Rot. Bonds2

About 4-methyl-1-(oxan-3-yl)piperidine-4-carbothioamide

4-methyl-1-(oxan-3-yl)piperidine-4-carbothioamide (PubChem CID 107161415) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 4-methyl-1-(oxan-3-yl)piperidine-4-carbothioamide.

Molecular Properties

Compound Name4-methyl-1-(oxan-3-yl)piperidine-4-carbothioamide
PubChem CID107161415
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name4-methyl-1-(oxan-3-yl)piperidine-4-carbothioamide
SMILESCC1(C(N)=S)CCN(C2CCCOC2)CC1
InChIInChI=1S/C12H22N2OS/c1-12(11(13)16)4-6-14(7-5-12)10-3-2-8-15-9-10/h10H,2-9H2,1H3,(H2,13,16)
InChIKeyVEXFGNHOKHCGFX-UHFFFAOYSA-N
XLogP1.55
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethylcyclohexyl)-4-methylpiperidine-4-carbothioamide
CID 107161581
8-(oxan-3-yl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 103738480
4-methyl-1-[(3R)-oxan-3-yl]piperidine
CID 126716470
1,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-c][1,4]oxazepine
CID 122672073
N'-hydroxy-4-methoxy-1-(oxolan-3-yl)piperidine-4-carboximidamide
CID 114284281
4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carbothioamide
CID 107161634
4,4-dimethyl-1-(oxan-3-yl)pyrrolidin-3-ol
CID 130909151
1-(oxan-3-yl)pyrrolidine-2-carbothioamide
CID 107134702
(12R,23R)-14,21-dioxa-1,8-diazatricyclo[21.3.0.08,12]hexacosane
CID 141070274
2-[4-(oxan-3-yl)piperazin-1-yl]propan-1-amine
CID 107134608
1-(oxan-3-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 65069095
methyl 1-(oxan-3-yl)pyrrolidine-3-carboxylate
CID 103738651

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(oxan-3-yl)piperidine-4-carbothioamide?
The IUPAC name of 4-methyl-1-(oxan-3-yl)piperidine-4-carbothioamide (CID 107161415) is 4-methyl-1-(oxan-3-yl)piperidine-4-carbothioamide.
What is the SMILES notation for 4-methyl-1-(oxan-3-yl)piperidine-4-carbothioamide?
The canonical SMILES for 4-methyl-1-(oxan-3-yl)piperidine-4-carbothioamide is CC1(C(N)=S)CCN(C2CCCOC2)CC1.
What is the InChIKey of 4-methyl-1-(oxan-3-yl)piperidine-4-carbothioamide?
The InChIKey is VEXFGNHOKHCGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-12(11(13)16)4-6-14(7-5-12)10-3-2-8-15-9-10/h10H,2-9H2,1H3,(H2,13,16).
What are the key properties of 4-methyl-1-(oxan-3-yl)piperidine-4-carbothioamide?
4-methyl-1-(oxan-3-yl)piperidine-4-carbothioamide has a molecular weight of 242.39 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(oxan-3-yl)piperidine-4-carbothioamide is sourced from PubChem (CID 107161415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).