4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

C10H17N3OS — CID 62896533

IUPAC4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCC(C1CCCCC1)n1c(=O)[nH][nH]c1=S
InChIInChI=1S/C10H17N3OS/c1-7(8-5-3-2-4-6-8)13-9(14)11-12-10(13)15/h7-8H,2-6H2,1H3,(H,11,14)(H,12,15)
InChIKeyRHJRLDQEXLJTSQ-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.38
Rot. Bonds2

About 4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 62896533) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID62896533
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCC(C1CCCCC1)n1c(=O)[nH][nH]c1=S
InChIInChI=1S/C10H17N3OS/c1-7(8-5-3-2-4-6-8)13-9(14)11-12-10(13)15/h7-8H,2-6H2,1H3,(H,11,14)(H,12,15)
InChIKeyRHJRLDQEXLJTSQ-UHFFFAOYSA-N
XLogP2.38
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.38
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-(1-cyclohexylethyl)-6-hydroxy-5-methylpyrimidine-2,4-dione
CID 112600523
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CID 64574533
3-(1-cyclohexylethyl)-4-ethyl-1H-imidazole-2-thione
CID 81335326
3-(1-cyclohexylethyl)-1H-imidazol-2-one
CID 103125595
3-(1-cyclopentylethyl)-7-methyl-1H-benzimidazole-2-thione
CID 114041587
1-(1-cyclohexylethyl)piperidine-2,4-dione
CID 79516160
4-(1-cyclohexylethyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 62407037
4-(1-cyclohexylethyl)morpholine-2,6-dione
CID 63788190
3-chloro-4-(1-cyclohexylethyl)-5-propyl-1,2,4-triazole
CID 63385587
3-(1-cyclopentylethyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79300743
1-(1-cyclohexylethyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 64969249
3-(1-cyclohexylethyl)-5-methyl-2-propan-2-ylimidazolidin-4-one
CID 83255331

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 62896533) is 4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is CC(C1CCCCC1)n1c(=O)[nH][nH]c1=S.
What is the InChIKey of 4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is RHJRLDQEXLJTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-7(8-5-3-2-4-6-8)13-9(14)11-12-10(13)15/h7-8H,2-6H2,1H3,(H,11,14)(H,12,15).
What are the key properties of 4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 227.33 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 62896533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).