4-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide

C17H15N5S — CID 46844898

IUPAC4-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2cnc(-c3ccc(/C(N)=N/[H])cc3)s2)cc1
InChIInChI=1S/C17H15N5S/c18-15(19)11-3-1-10(2-4-11)14-9-22-17(23-14)13-7-5-12(6-8-13)16(20)21/h1-9H,(H3,18,19)(H3,20,21)
InChIKeyNKDJYKAZLKJXPJ-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.05
Rot. Bonds4

About 4-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide

4-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide (PubChem CID 46844898) has the molecular formula C17H15N5S and a molecular weight of 321.41 g/mol. Its IUPAC name is 4-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide
PubChem CID46844898
Molecular FormulaC17H15N5S
Molecular Weight321.41 g/mol
Exact Mass321.10
IUPAC Name4-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2cnc(-c3ccc(/C(N)=N/[H])cc3)s2)cc1
InChIInChI=1S/C17H15N5S/c18-15(19)11-3-1-10(2-4-11)14-9-22-17(23-14)13-7-5-12(6-8-13)16(20)21/h1-9H,(H3,18,19)(H3,20,21)
InChIKeyNKDJYKAZLKJXPJ-UHFFFAOYSA-N
XLogP3.05
TPSA112.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.05
H-Bond Donors ≤ 54
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-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide?
The IUPAC name of 4-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide (CID 46844898) is 4-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide?
The canonical SMILES for 4-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(-c2cnc(-c3ccc(/C(N)=N/[H])cc3)s2)cc1.
What is the InChIKey of 4-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide?
The InChIKey is NKDJYKAZLKJXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5S/c18-15(19)11-3-1-10(2-4-11)14-9-22-17(23-14)13-7-5-12(6-8-13)16(20)21/h1-9H,(H3,18,19)(H3,20,21).
What are the key properties of 4-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide?
4-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide has a molecular weight of 321.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide is sourced from PubChem (CID 46844898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).