5-(3-ethyl-2-oxoimidazol-1-yl)pentanethioamide

C10H17N3OS — CID 80580923

IUPAC5-(3-ethyl-2-oxoimidazol-1-yl)pentanethioamide
SMILESCCn1ccn(CCCCC(N)=S)c1=O
InChIInChI=1S/C10H17N3OS/c1-2-12-7-8-13(10(12)14)6-4-3-5-9(11)15/h7-8H,2-6H2,1H3,(H2,11,15)
InChIKeyIWXDHLVJQOKZHX-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.13
Rot. Bonds6

About 5-(3-ethyl-2-oxoimidazol-1-yl)pentanethioamide

5-(3-ethyl-2-oxoimidazol-1-yl)pentanethioamide (PubChem CID 80580923) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 5-(3-ethyl-2-oxoimidazol-1-yl)pentanethioamide.

Molecular Properties

Compound Name5-(3-ethyl-2-oxoimidazol-1-yl)pentanethioamide
PubChem CID80580923
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name5-(3-ethyl-2-oxoimidazol-1-yl)pentanethioamide
SMILESCCn1ccn(CCCCC(N)=S)c1=O
InChIInChI=1S/C10H17N3OS/c1-2-12-7-8-13(10(12)14)6-4-3-5-9(11)15/h7-8H,2-6H2,1H3,(H2,11,15)
InChIKeyIWXDHLVJQOKZHX-UHFFFAOYSA-N
XLogP1.13
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-2-oxoimidazol-1-yl)pentanethioamide?
The IUPAC name of 5-(3-ethyl-2-oxoimidazol-1-yl)pentanethioamide (CID 80580923) is 5-(3-ethyl-2-oxoimidazol-1-yl)pentanethioamide.
What is the SMILES notation for 5-(3-ethyl-2-oxoimidazol-1-yl)pentanethioamide?
The canonical SMILES for 5-(3-ethyl-2-oxoimidazol-1-yl)pentanethioamide is CCn1ccn(CCCCC(N)=S)c1=O.
What is the InChIKey of 5-(3-ethyl-2-oxoimidazol-1-yl)pentanethioamide?
The InChIKey is IWXDHLVJQOKZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-2-12-7-8-13(10(12)14)6-4-3-5-9(11)15/h7-8H,2-6H2,1H3,(H2,11,15).
What are the key properties of 5-(3-ethyl-2-oxoimidazol-1-yl)pentanethioamide?
5-(3-ethyl-2-oxoimidazol-1-yl)pentanethioamide has a molecular weight of 227.33 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethyl-2-oxoimidazol-1-yl)pentanethioamide is sourced from PubChem (CID 80580923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).