N'-[(Z)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]carbamimidothioate;platinum(2+);chloride

C12H14ClN3O2PtS — CID 54752290

IUPACN'-[(Z)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]carbamimidothioate;platinum(2+);chloride
SMILESCOc1cc2c(cc1OC)/C(=N\N=C(/N)[S-])CC2.[Cl-].[Pt+2]
InChIInChI=1S/C12H15N3O2S.ClH.Pt/c1-16-10-5-7-3-4-9(14-15-12(13)18)8(7)6-11(10)17-2;;/h5-6H,3-4H2,1-2H3,(H3,13,15,18);1H;/q;;+2/p-2/b14-9-;;
InChIKeyUGLBIVPIVNCGKA-SLYOBIJPSA-L
MW494.86 g/mol
LogP-1.78
Rot. Bonds3

About N'-[(Z)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]carbamimidothioate;platinum(2+);chloride

N'-[(Z)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]carbamimidothioate;platinum(2+);chloride (PubChem CID 54752290) has the molecular formula C12H14ClN3O2PtS and a molecular weight of 494.86 g/mol. Its IUPAC name is N'-[(Z)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]carbamimidothioate;platinum(2+);chloride.

Molecular Properties

Compound NameN'-[(Z)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]carbamimidothioate;platinum(2+);chloride
PubChem CID54752290
Molecular FormulaC12H14ClN3O2PtS
Molecular Weight494.86 g/mol
Exact Mass494.01
IUPAC NameN'-[(Z)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]carbamimidothioate;platinum(2+);chloride
SMILESCOc1cc2c(cc1OC)/C(=N\N=C(/N)[S-])CC2.[Cl-].[Pt+2]
InChIInChI=1S/C12H15N3O2S.ClH.Pt/c1-16-10-5-7-3-4-9(14-15-12(13)18)8(7)6-11(10)17-2;;/h5-6H,3-4H2,1-2H3,(H3,13,15,18);1H;/q;;+2/p-2/b14-9-;;
InChIKeyUGLBIVPIVNCGKA-SLYOBIJPSA-L
XLogP-1.78
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.86
LogP ≤ 5-1.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]carbamimidothioate;platinum(2+);chloride?
The IUPAC name of N'-[(Z)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]carbamimidothioate;platinum(2+);chloride (CID 54752290) is N'-[(Z)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]carbamimidothioate;platinum(2+);chloride.
What is the SMILES notation for N'-[(Z)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]carbamimidothioate;platinum(2+);chloride?
The canonical SMILES for N'-[(Z)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]carbamimidothioate;platinum(2+);chloride is COc1cc2c(cc1OC)/C(=N\N=C(/N)[S-])CC2.[Cl-].[Pt+2].
What is the InChIKey of N'-[(Z)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]carbamimidothioate;platinum(2+);chloride?
The InChIKey is UGLBIVPIVNCGKA-SLYOBIJPSA-L. The full InChI is InChI=1S/C12H15N3O2S.ClH.Pt/c1-16-10-5-7-3-4-9(14-15-12(13)18)8(7)6-11(10)17-2;;/h5-6H,3-4H2,1-2H3,(H3,13,15,18);1H;/q;;+2/p-2/b14-9-;;.
What are the key properties of N'-[(Z)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]carbamimidothioate;platinum(2+);chloride?
N'-[(Z)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]carbamimidothioate;platinum(2+);chloride has a molecular weight of 494.86 g/mol, XLogP of -1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]carbamimidothioate;platinum(2+);chloride is sourced from PubChem (CID 54752290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).