4-[(1,4-dimethylpiperidin-4-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one

C10H18N4OS — CID 107165248

IUPAC4-[(1,4-dimethylpiperidin-4-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCN1CCC(C)(Cn2c(=O)[nH][nH]c2=S)CC1
InChIInChI=1S/C10H18N4OS/c1-10(3-5-13(2)6-4-10)7-14-8(15)11-12-9(14)16/h3-7H2,1-2H3,(H,11,15)(H,12,16)
InChIKeyOTPZYQAXEAQIGB-UHFFFAOYSA-N
MW242.35 g/mol
LogP0.97
Rot. Bonds2

About 4-[(1,4-dimethylpiperidin-4-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one

4-[(1,4-dimethylpiperidin-4-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 107165248) has the molecular formula C10H18N4OS and a molecular weight of 242.35 g/mol. Its IUPAC name is 4-[(1,4-dimethylpiperidin-4-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-[(1,4-dimethylpiperidin-4-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID107165248
Molecular FormulaC10H18N4OS
Molecular Weight242.35 g/mol
Exact Mass242.12
IUPAC Name4-[(1,4-dimethylpiperidin-4-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCN1CCC(C)(Cn2c(=O)[nH][nH]c2=S)CC1
InChIInChI=1S/C10H18N4OS/c1-10(3-5-13(2)6-4-10)7-14-8(15)11-12-9(14)16/h3-7H2,1-2H3,(H,11,15)(H,12,16)
InChIKeyOTPZYQAXEAQIGB-UHFFFAOYSA-N
XLogP0.97
TPSA56.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-methyl-1H-imidazole-2-thione
CID 107164882
1-[(1,4-dimethylpiperidin-4-yl)methyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 107165690
3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 107164598
1-[(1,4-dimethylpiperidin-4-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 107164593
4-(2-methylprop-2-enyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 114619147
3-[(1,4-dimethylpiperidin-4-yl)methyl]-2,5-diethylimidazolidin-4-one
CID 107165674
3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-ethyl-2-methylimidazolidin-4-one
CID 107165646
1-[(1,4-dimethylpiperidin-4-yl)methyl]-3,6-diethylpiperazine-2,5-dione
CID 107165375
4-(2,2-difluorobutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 164654769
3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-ethyl-2-propan-2-ylimidazolidin-4-one
CID 107165629
3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione
CID 63829600
1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(methylamino)piperidin-2-one
CID 107165265

Frequently Asked Questions

What is the IUPAC name of 4-[(1,4-dimethylpiperidin-4-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-[(1,4-dimethylpiperidin-4-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 107165248) is 4-[(1,4-dimethylpiperidin-4-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-[(1,4-dimethylpiperidin-4-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-[(1,4-dimethylpiperidin-4-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one is CN1CCC(C)(Cn2c(=O)[nH][nH]c2=S)CC1.
What is the InChIKey of 4-[(1,4-dimethylpiperidin-4-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is OTPZYQAXEAQIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4OS/c1-10(3-5-13(2)6-4-10)7-14-8(15)11-12-9(14)16/h3-7H2,1-2H3,(H,11,15)(H,12,16).
What are the key properties of 4-[(1,4-dimethylpiperidin-4-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-[(1,4-dimethylpiperidin-4-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 242.35 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,4-dimethylpiperidin-4-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 107165248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).