4-(2-methyl-1-thiophen-2-ylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

C10H13N3OS2 — CID 62896911

IUPAC4-(2-methyl-1-thiophen-2-ylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCC(C)C(c1cccs1)n1c(=O)[nH][nH]c1=S
InChIInChI=1S/C10H13N3OS2/c1-6(2)8(7-4-3-5-16-7)13-9(14)11-12-10(13)15/h3-6,8H,1-2H3,(H,11,14)(H,12,15)
InChIKeyRLAMQKOVPVUYDR-UHFFFAOYSA-N
MW255.37 g/mol
LogP2.54
Rot. Bonds3

About 4-(2-methyl-1-thiophen-2-ylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

4-(2-methyl-1-thiophen-2-ylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 62896911) has the molecular formula C10H13N3OS2 and a molecular weight of 255.37 g/mol. Its IUPAC name is 4-(2-methyl-1-thiophen-2-ylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(2-methyl-1-thiophen-2-ylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID62896911
Molecular FormulaC10H13N3OS2
Molecular Weight255.37 g/mol
Exact Mass255.05
IUPAC Name4-(2-methyl-1-thiophen-2-ylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCC(C)C(c1cccs1)n1c(=O)[nH][nH]c1=S
InChIInChI=1S/C10H13N3OS2/c1-6(2)8(7-4-3-5-16-7)13-9(14)11-12-10(13)15/h3-6,8H,1-2H3,(H,11,14)(H,12,15)
InChIKeyRLAMQKOVPVUYDR-UHFFFAOYSA-N
XLogP2.54
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 52.54
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

2-sulfanylidene-1-(1-thiophen-2-ylethyl)pyrimidin-4-one
CID 62402376
8-(2-methyl-1-thiophen-2-ylpropyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione
CID 115947127
2-propan-2-ylthiophene
CID 178128598
4-methyl-3-(1-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
CID 115551704
4-iodo-1-(2-methyl-1-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid
CID 114604547
4-chloro-2-(chloromethyl)-1-(2-methyl-1-thiophen-2-ylpropyl)benzimidazole
CID 104837884
1,3-bis(2-methyl-1-thiophen-2-ylpropyl)urea
CID 47023834
3-tert-butyl-1-(2-methyl-1-thiophen-2-ylpropyl)piperazine
CID 64952508
4-methyl-3-(1-thiophen-2-ylpropyl)-1H-imidazole-2-thione
CID 81335070
4-ethyl-3-[methyl(1-thiophen-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione
CID 54980903
3,3-diethyl-1-(2-methyl-1-thiophen-2-ylpropyl)-1,4-diazepane
CID 64944638
1-(2-methyl-1-thiophen-2-ylpropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984782

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1-thiophen-2-ylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(2-methyl-1-thiophen-2-ylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 62896911) is 4-(2-methyl-1-thiophen-2-ylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(2-methyl-1-thiophen-2-ylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(2-methyl-1-thiophen-2-ylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is CC(C)C(c1cccs1)n1c(=O)[nH][nH]c1=S.
What is the InChIKey of 4-(2-methyl-1-thiophen-2-ylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is RLAMQKOVPVUYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS2/c1-6(2)8(7-4-3-5-16-7)13-9(14)11-12-10(13)15/h3-6,8H,1-2H3,(H,11,14)(H,12,15).
What are the key properties of 4-(2-methyl-1-thiophen-2-ylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(2-methyl-1-thiophen-2-ylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 255.37 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1-thiophen-2-ylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 62896911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).