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

C17H17Cl2N5S — CID 90664259

IUPAC4-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(-c2cnc(-c3ccc(/C(N)=N/[H])cc3)s2)cc1
InChIInChI=1S/C17H15N5S.2ClH/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);2*1H
InChIKeyKDXNZPIOLODNBA-UHFFFAOYSA-N
MW394.33 g/mol
LogP3.89
Rot. Bonds4

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

4-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide;dihydrochloride (PubChem CID 90664259) has the molecular formula C17H17Cl2N5S and a molecular weight of 394.33 g/mol. Its IUPAC name is 4-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name4-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide;dihydrochloride
PubChem CID90664259
Molecular FormulaC17H17Cl2N5S
Molecular Weight394.33 g/mol
Exact Mass393.06
IUPAC Name4-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(-c2cnc(-c3ccc(/C(N)=N/[H])cc3)s2)cc1
InChIInChI=1S/C17H15N5S.2ClH/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);2*1H
InChIKeyKDXNZPIOLODNBA-UHFFFAOYSA-N
XLogP3.89
TPSA112.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 53.89
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;dihydrochloride?
The IUPAC name of 4-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide;dihydrochloride (CID 90664259) is 4-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 4-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for 4-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide;dihydrochloride is Cl.Cl.[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;dihydrochloride?
The InChIKey is KDXNZPIOLODNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5S.2ClH/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);2*1H.
What are the key properties of 4-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide;dihydrochloride?
4-[2-(4-carbamimidoylphenyl)-1,3-thiazol-5-yl]benzenecarboximidamide;dihydrochloride has a molecular weight of 394.33 g/mol, XLogP of 3.89, 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;dihydrochloride is sourced from PubChem (CID 90664259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).