5-[2-(6-carbamimidoyl-3-pyridinyl)-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride

C15H15Cl2N7S — CID 90664680

IUPAC5-[2-(6-carbamimidoyl-3-pyridinyl)-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(-c2cnc(-c3ccc(/C(N)=N/[H])nc3)s2)cn1
InChIInChI=1S/C15H13N7S.2ClH/c16-13(17)10-3-1-8(5-20-10)12-7-22-15(23-12)9-2-4-11(14(18)19)21-6-9;;/h1-7H,(H3,16,17)(H3,18,19);2*1H
InChIKeyMMBPTOFDUSCVLT-UHFFFAOYSA-N
MW396.31 g/mol
LogP2.68
Rot. Bonds4

About 5-[2-(6-carbamimidoyl-3-pyridinyl)-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride

5-[2-(6-carbamimidoyl-3-pyridinyl)-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride (PubChem CID 90664680) has the molecular formula C15H15Cl2N7S and a molecular weight of 396.31 g/mol. Its IUPAC name is 5-[2-(6-carbamimidoyl-3-pyridinyl)-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name5-[2-(6-carbamimidoyl-3-pyridinyl)-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride
PubChem CID90664680
Molecular FormulaC15H15Cl2N7S
Molecular Weight396.31 g/mol
Exact Mass395.05
IUPAC Name5-[2-(6-carbamimidoyl-3-pyridinyl)-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(-c2cnc(-c3ccc(/C(N)=N/[H])nc3)s2)cn1
InChIInChI=1S/C15H13N7S.2ClH/c16-13(17)10-3-1-8(5-20-10)12-7-22-15(23-12)9-2-4-11(14(18)19)21-6-9;;/h1-7H,(H3,16,17)(H3,18,19);2*1H
InChIKeyMMBPTOFDUSCVLT-UHFFFAOYSA-N
XLogP2.68
TPSA138.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 5-[2-(6-carbamimidoyl-3-pyridinyl)-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride?
The IUPAC name of 5-[2-(6-carbamimidoyl-3-pyridinyl)-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride (CID 90664680) is 5-[2-(6-carbamimidoyl-3-pyridinyl)-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride.
What is the SMILES notation for 5-[2-(6-carbamimidoyl-3-pyridinyl)-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride?
The canonical SMILES for 5-[2-(6-carbamimidoyl-3-pyridinyl)-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(-c2cnc(-c3ccc(/C(N)=N/[H])nc3)s2)cn1.
What is the InChIKey of 5-[2-(6-carbamimidoyl-3-pyridinyl)-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride?
The InChIKey is MMBPTOFDUSCVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7S.2ClH/c16-13(17)10-3-1-8(5-20-10)12-7-22-15(23-12)9-2-4-11(14(18)19)21-6-9;;/h1-7H,(H3,16,17)(H3,18,19);2*1H.
What are the key properties of 5-[2-(6-carbamimidoyl-3-pyridinyl)-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride?
5-[2-(6-carbamimidoyl-3-pyridinyl)-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride has a molecular weight of 396.31 g/mol, XLogP of 2.68, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-carbamimidoyl-3-pyridinyl)-1,3-thiazol-5-yl]pyridine-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 90664680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).