4-methoxy-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide

C13H15N5OS — CID 155144480

IUPAC4-methoxy-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide
SMILESCOc1ccc(/C(N)=N/C(N)=N/c2nc(C)cs2)cc1
InChIInChI=1S/C13H15N5OS/c1-8-7-20-13(16-8)18-12(15)17-11(14)9-3-5-10(19-2)6-4-9/h3-7H,1-2H3,(H4,14,15,16,17,18)
InChIKeyQLUNFPMLXSZKJB-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.81
Rot. Bonds3

About 4-methoxy-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide

4-methoxy-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide (PubChem CID 155144480) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-methoxy-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-methoxy-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide
PubChem CID155144480
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC Name4-methoxy-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide
SMILESCOc1ccc(/C(N)=N/C(N)=N/c2nc(C)cs2)cc1
InChIInChI=1S/C13H15N5OS/c1-8-7-20-13(16-8)18-12(15)17-11(14)9-3-5-10(19-2)6-4-9/h3-7H,1-2H3,(H4,14,15,16,17,18)
InChIKeyQLUNFPMLXSZKJB-UHFFFAOYSA-N
XLogP1.81
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.81
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 4-methoxy-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide?
The IUPAC name of 4-methoxy-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide (CID 155144480) is 4-methoxy-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide.
What is the SMILES notation for 4-methoxy-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide?
The canonical SMILES for 4-methoxy-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide is COc1ccc(/C(N)=N/C(N)=N/c2nc(C)cs2)cc1.
What is the InChIKey of 4-methoxy-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide?
The InChIKey is QLUNFPMLXSZKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-8-7-20-13(16-8)18-12(15)17-11(14)9-3-5-10(19-2)6-4-9/h3-7H,1-2H3,(H4,14,15,16,17,18).
What are the key properties of 4-methoxy-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide?
4-methoxy-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide has a molecular weight of 289.36 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide is sourced from PubChem (CID 155144480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).