2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]quinoline-3-carboximidamide

C14H12N4OS — CID 106922810

IUPAC2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]quinoline-3-carboximidamide
SMILES[H]/N=C(\N)c1cc2ccccc2nc1Sc1nc(C)co1
InChIInChI=1S/C14H12N4OS/c1-8-7-19-14(17-8)20-13-10(12(15)16)6-9-4-2-3-5-11(9)18-13/h2-7H,1H3,(H3,15,16)
InChIKeyLIDKDWHBYYMSOB-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.97
Rot. Bonds3

About 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]quinoline-3-carboximidamide

2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]quinoline-3-carboximidamide (PubChem CID 106922810) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]quinoline-3-carboximidamide.

Molecular Properties

Compound Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]quinoline-3-carboximidamide
PubChem CID106922810
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]quinoline-3-carboximidamide
SMILES[H]/N=C(\N)c1cc2ccccc2nc1Sc1nc(C)co1
InChIInChI=1S/C14H12N4OS/c1-8-7-19-14(17-8)20-13-10(12(15)16)6-9-4-2-3-5-11(9)18-13/h2-7H,1H3,(H3,15,16)
InChIKeyLIDKDWHBYYMSOB-UHFFFAOYSA-N
XLogP2.97
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]quinoline-3-carboximidamide?
The IUPAC name of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]quinoline-3-carboximidamide (CID 106922810) is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]quinoline-3-carboximidamide.
What is the SMILES notation for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]quinoline-3-carboximidamide?
The canonical SMILES for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]quinoline-3-carboximidamide is [H]/N=C(\N)c1cc2ccccc2nc1Sc1nc(C)co1.
What is the InChIKey of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]quinoline-3-carboximidamide?
The InChIKey is LIDKDWHBYYMSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS/c1-8-7-19-14(17-8)20-13-10(12(15)16)6-9-4-2-3-5-11(9)18-13/h2-7H,1H3,(H3,15,16).
What are the key properties of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]quinoline-3-carboximidamide?
2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]quinoline-3-carboximidamide has a molecular weight of 284.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]quinoline-3-carboximidamide is sourced from PubChem (CID 106922810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).