gold(3+);3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carboximidothioate;dichloride

C15H13AuCl2N4S — CID 52952888

IUPACgold(3+);3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carboximidothioate;dichloride
SMILES[Au+3].[Cl-].[Cl-].[H]/N=C(\[S-])N1N=C(c2ccccn2)CC1c1ccccc1
InChIInChI=1S/C15H14N4S.Au.2ClH/c16-15(20)19-14(11-6-2-1-3-7-11)10-13(18-19)12-8-4-5-9-17-12;;;/h1-9,14H,10H2,(H2,16,20);;2*1H/q;+3;;/p-3
InChIKeyZMZPEYWSTFGILL-UHFFFAOYSA-K
MW549.24 g/mol
LogP-3.28
Rot. Bonds2

About gold(3+);3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carboximidothioate;dichloride

gold(3+);3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carboximidothioate;dichloride (PubChem CID 52952888) has the molecular formula C15H13AuCl2N4S and a molecular weight of 549.24 g/mol. Its IUPAC name is gold(3+);3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carboximidothioate;dichloride.

Molecular Properties

Compound Namegold(3+);3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carboximidothioate;dichloride
PubChem CID52952888
Molecular FormulaC15H13AuCl2N4S
Molecular Weight549.24 g/mol
Exact Mass547.99
IUPAC Namegold(3+);3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carboximidothioate;dichloride
SMILES[Au+3].[Cl-].[Cl-].[H]/N=C(\[S-])N1N=C(c2ccccn2)CC1c1ccccc1
InChIInChI=1S/C15H14N4S.Au.2ClH/c16-15(20)19-14(11-6-2-1-3-7-11)10-13(18-19)12-8-4-5-9-17-12;;;/h1-9,14H,10H2,(H2,16,20);;2*1H/q;+3;;/p-3
InChIKeyZMZPEYWSTFGILL-UHFFFAOYSA-K
XLogP-3.28
TPSA52.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.24
LogP ≤ 5-3.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of gold(3+);3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carboximidothioate;dichloride?
The IUPAC name of gold(3+);3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carboximidothioate;dichloride (CID 52952888) is gold(3+);3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carboximidothioate;dichloride.
What is the SMILES notation for gold(3+);3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carboximidothioate;dichloride?
The canonical SMILES for gold(3+);3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carboximidothioate;dichloride is [Au+3].[Cl-].[Cl-].[H]/N=C(\[S-])N1N=C(c2ccccn2)CC1c1ccccc1.
What is the InChIKey of gold(3+);3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carboximidothioate;dichloride?
The InChIKey is ZMZPEYWSTFGILL-UHFFFAOYSA-K. The full InChI is InChI=1S/C15H14N4S.Au.2ClH/c16-15(20)19-14(11-6-2-1-3-7-11)10-13(18-19)12-8-4-5-9-17-12;;;/h1-9,14H,10H2,(H2,16,20);;2*1H/q;+3;;/p-3.
What are the key properties of gold(3+);3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carboximidothioate;dichloride?
gold(3+);3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carboximidothioate;dichloride has a molecular weight of 549.24 g/mol, XLogP of -3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for gold(3+);3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carboximidothioate;dichloride is sourced from PubChem (CID 52952888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).