4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)pyrrolidin-2-one

C9H13N3OS — CID 106185475

IUPAC4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)pyrrolidin-2-one
SMILESCCc1c[nH]c(=S)n1C1CNC(=O)C1
InChIInChI=1S/C9H13N3OS/c1-2-6-4-11-9(14)12(6)7-3-8(13)10-5-7/h4,7H,2-3,5H2,1H3,(H,10,13)(H,11,14)
InChIKeyKVZCGRXOLVUJKG-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.17
Rot. Bonds2

About 4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)pyrrolidin-2-one

4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)pyrrolidin-2-one (PubChem CID 106185475) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)pyrrolidin-2-one
PubChem CID106185475
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)pyrrolidin-2-one
SMILESCCc1c[nH]c(=S)n1C1CNC(=O)C1
InChIInChI=1S/C9H13N3OS/c1-2-6-4-11-9(14)12(6)7-3-8(13)10-5-7/h4,7H,2-3,5H2,1H3,(H,10,13)(H,11,14)
InChIKeyKVZCGRXOLVUJKG-UHFFFAOYSA-N
XLogP1.17
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)pyrrolidin-2-one?
The IUPAC name of 4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)pyrrolidin-2-one (CID 106185475) is 4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)pyrrolidin-2-one is CCc1c[nH]c(=S)n1C1CNC(=O)C1.
What is the InChIKey of 4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)pyrrolidin-2-one?
The InChIKey is KVZCGRXOLVUJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-2-6-4-11-9(14)12(6)7-3-8(13)10-5-7/h4,7H,2-3,5H2,1H3,(H,10,13)(H,11,14).
What are the key properties of 4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)pyrrolidin-2-one?
4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)pyrrolidin-2-one has a molecular weight of 211.29 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 106185475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).