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

C8H13N3OS — CID 106922920

IUPAC3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanimidamide
SMILES[H]/N=C(\N)CC(C)Sc1nc(C)co1
InChIInChI=1S/C8H13N3OS/c1-5-4-12-8(11-5)13-6(2)3-7(9)10/h4,6H,3H2,1-2H3,(H3,9,10)
InChIKeyOLUNDJNNEGSUIQ-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.79
Rot. Bonds4

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

3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanimidamide (PubChem CID 106922920) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanimidamide.

Molecular Properties

Compound Name3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanimidamide
PubChem CID106922920
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanimidamide
SMILES[H]/N=C(\N)CC(C)Sc1nc(C)co1
InChIInChI=1S/C8H13N3OS/c1-5-4-12-8(11-5)13-6(2)3-7(9)10/h4,6H,3H2,1-2H3,(H3,9,10)
InChIKeyOLUNDJNNEGSUIQ-UHFFFAOYSA-N
XLogP1.79
TPSA75.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanimidamide?
The IUPAC name of 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanimidamide (CID 106922920) is 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanimidamide.
What is the SMILES notation for 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanimidamide?
The canonical SMILES for 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanimidamide is [H]/N=C(\N)CC(C)Sc1nc(C)co1.
What is the InChIKey of 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanimidamide?
The InChIKey is OLUNDJNNEGSUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-5-4-12-8(11-5)13-6(2)3-7(9)10/h4,6H,3H2,1-2H3,(H3,9,10).
What are the key properties of 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanimidamide?
3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanimidamide has a molecular weight of 199.28 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanimidamide is sourced from PubChem (CID 106922920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).