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

C16H16Cl2N6S — CID 12637656

IUPAC4-[5-(4-carbamimidoylphenyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(-c2nnc(-c3ccc(/C(N)=N/[H])cc3)s2)cc1
InChIInChI=1S/C16H14N6S.2ClH/c17-13(18)9-1-5-11(6-2-9)15-21-22-16(23-15)12-7-3-10(4-8-12)14(19)20;;/h1-8H,(H3,17,18)(H3,19,20);2*1H
InChIKeyVLGIZIUNRBKFSF-UHFFFAOYSA-N
MW395.32 g/mol
LogP3.28
Rot. Bonds4

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

4-[5-(4-carbamimidoylphenyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidamide;dihydrochloride (PubChem CID 12637656) has the molecular formula C16H16Cl2N6S and a molecular weight of 395.32 g/mol. Its IUPAC name is 4-[5-(4-carbamimidoylphenyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name4-[5-(4-carbamimidoylphenyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidamide;dihydrochloride
PubChem CID12637656
Molecular FormulaC16H16Cl2N6S
Molecular Weight395.32 g/mol
Exact Mass394.05
IUPAC Name4-[5-(4-carbamimidoylphenyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(-c2nnc(-c3ccc(/C(N)=N/[H])cc3)s2)cc1
InChIInChI=1S/C16H14N6S.2ClH/c17-13(18)9-1-5-11(6-2-9)15-21-22-16(23-15)12-7-3-10(4-8-12)14(19)20;;/h1-8H,(H3,17,18)(H3,19,20);2*1H
InChIKeyVLGIZIUNRBKFSF-UHFFFAOYSA-N
XLogP3.28
TPSA125.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 53.28
H-Bond Donors ≤ 54
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 4-[5-(4-carbamimidoylphenyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of 4-[5-(4-carbamimidoylphenyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidamide;dihydrochloride (CID 12637656) is 4-[5-(4-carbamimidoylphenyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 4-[5-(4-carbamimidoylphenyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for 4-[5-(4-carbamimidoylphenyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(-c2nnc(-c3ccc(/C(N)=N/[H])cc3)s2)cc1.
What is the InChIKey of 4-[5-(4-carbamimidoylphenyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidamide;dihydrochloride?
The InChIKey is VLGIZIUNRBKFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6S.2ClH/c17-13(18)9-1-5-11(6-2-9)15-21-22-16(23-15)12-7-3-10(4-8-12)14(19)20;;/h1-8H,(H3,17,18)(H3,19,20);2*1H.
What are the key properties of 4-[5-(4-carbamimidoylphenyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidamide;dihydrochloride?
4-[5-(4-carbamimidoylphenyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidamide;dihydrochloride has a molecular weight of 395.32 g/mol, XLogP of 3.28, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-carbamimidoylphenyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 12637656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).