5-(2-oxo-3-propylimidazol-1-yl)pentanethioamide

C11H19N3OS — CID 80581042

IUPAC5-(2-oxo-3-propylimidazol-1-yl)pentanethioamide
SMILESCCCn1ccn(CCCCC(N)=S)c1=O
InChIInChI=1S/C11H19N3OS/c1-2-6-13-8-9-14(11(13)15)7-4-3-5-10(12)16/h8-9H,2-7H2,1H3,(H2,12,16)
InChIKeyNXUBKSAAEGDGQQ-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.52
Rot. Bonds7

About 5-(2-oxo-3-propylimidazol-1-yl)pentanethioamide

5-(2-oxo-3-propylimidazol-1-yl)pentanethioamide (PubChem CID 80581042) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 5-(2-oxo-3-propylimidazol-1-yl)pentanethioamide.

Molecular Properties

Compound Name5-(2-oxo-3-propylimidazol-1-yl)pentanethioamide
PubChem CID80581042
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name5-(2-oxo-3-propylimidazol-1-yl)pentanethioamide
SMILESCCCn1ccn(CCCCC(N)=S)c1=O
InChIInChI=1S/C11H19N3OS/c1-2-6-13-8-9-14(11(13)15)7-4-3-5-10(12)16/h8-9H,2-7H2,1H3,(H2,12,16)
InChIKeyNXUBKSAAEGDGQQ-UHFFFAOYSA-N
XLogP1.52
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.52
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-(2-oxo-3-propylimidazol-1-yl)pentanethioamide?
The IUPAC name of 5-(2-oxo-3-propylimidazol-1-yl)pentanethioamide (CID 80581042) is 5-(2-oxo-3-propylimidazol-1-yl)pentanethioamide.
What is the SMILES notation for 5-(2-oxo-3-propylimidazol-1-yl)pentanethioamide?
The canonical SMILES for 5-(2-oxo-3-propylimidazol-1-yl)pentanethioamide is CCCn1ccn(CCCCC(N)=S)c1=O.
What is the InChIKey of 5-(2-oxo-3-propylimidazol-1-yl)pentanethioamide?
The InChIKey is NXUBKSAAEGDGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-2-6-13-8-9-14(11(13)15)7-4-3-5-10(12)16/h8-9H,2-7H2,1H3,(H2,12,16).
What are the key properties of 5-(2-oxo-3-propylimidazol-1-yl)pentanethioamide?
5-(2-oxo-3-propylimidazol-1-yl)pentanethioamide has a molecular weight of 241.36 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxo-3-propylimidazol-1-yl)pentanethioamide is sourced from PubChem (CID 80581042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).