chloroplatinum(1+);(NE,1Z)-N-(pyridin-2-ylmethylidene)azepane-1-carbohydrazonothioate

C13H17ClN4PtS — CID 42597313

IUPACchloroplatinum(1+);(NE,1Z)-N-(pyridin-2-ylmethylidene)azepane-1-carbohydrazonothioate
SMILESCl[Pt+].[S-]/C(=N\N=C\c1ccccn1)N1CCCCCC1
InChIInChI=1S/C13H18N4S.ClH.Pt/c18-13(17-9-5-1-2-6-10-17)16-15-11-12-7-3-4-8-14-12;;/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,16,18);1H;/q;;+2/p-2/b15-11+;;
InChIKeyGIZGRCWCRRIFDL-BXGYHSFXSA-L
MW491.91 g/mol
LogP2.88
Rot. Bonds2

About chloroplatinum(1+);(NE,1Z)-N-(pyridin-2-ylmethylidene)azepane-1-carbohydrazonothioate

chloroplatinum(1+);(NE,1Z)-N-(pyridin-2-ylmethylidene)azepane-1-carbohydrazonothioate (PubChem CID 42597313) has the molecular formula C13H17ClN4PtS and a molecular weight of 491.91 g/mol. Its IUPAC name is chloroplatinum(1+);(NE,1Z)-N-(pyridin-2-ylmethylidene)azepane-1-carbohydrazonothioate.

Molecular Properties

Compound Namechloroplatinum(1+);(NE,1Z)-N-(pyridin-2-ylmethylidene)azepane-1-carbohydrazonothioate
PubChem CID42597313
Molecular FormulaC13H17ClN4PtS
Molecular Weight491.91 g/mol
Exact Mass491.05
IUPAC Namechloroplatinum(1+);(NE,1Z)-N-(pyridin-2-ylmethylidene)azepane-1-carbohydrazonothioate
SMILESCl[Pt+].[S-]/C(=N\N=C\c1ccccn1)N1CCCCCC1
InChIInChI=1S/C13H18N4S.ClH.Pt/c18-13(17-9-5-1-2-6-10-17)16-15-11-12-7-3-4-8-14-12;;/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,16,18);1H;/q;;+2/p-2/b15-11+;;
InChIKeyGIZGRCWCRRIFDL-BXGYHSFXSA-L
XLogP2.88
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.91
LogP ≤ 52.88
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-Pyrrolidinoethyl)pyridine
CID 238317
2-Hexylpyridine
CID 70797
2-(2-(1-Piperidinyl)ethyl)pyridine
CID 79548
Picoplatin
CID 177358
N,N-dimethylpyridine-2-ethylamine
CID 80554
Thiosemicarbazone H
CID 5494319
Pyridine-2-carbaldehyde (2-pyridylmethylene)hydrazone
CID 6861553
2-Pyridinecarboximidic acid, hydrazide
CID 5464234
1-Butyl-2-methylpyridinium chloride
CID 21988023
2-(Dimethylaminomethyl)-pyridine
CID 252482
2-(Diethylaminomethyl)-pyridine
CID 253822
N,N-Diethylpyridine-2-ethylamine
CID 96498

Frequently Asked Questions

What is the IUPAC name of chloroplatinum(1+);(NE,1Z)-N-(pyridin-2-ylmethylidene)azepane-1-carbohydrazonothioate?
The IUPAC name of chloroplatinum(1+);(NE,1Z)-N-(pyridin-2-ylmethylidene)azepane-1-carbohydrazonothioate (CID 42597313) is chloroplatinum(1+);(NE,1Z)-N-(pyridin-2-ylmethylidene)azepane-1-carbohydrazonothioate.
What is the SMILES notation for chloroplatinum(1+);(NE,1Z)-N-(pyridin-2-ylmethylidene)azepane-1-carbohydrazonothioate?
The canonical SMILES for chloroplatinum(1+);(NE,1Z)-N-(pyridin-2-ylmethylidene)azepane-1-carbohydrazonothioate is Cl[Pt+].[S-]/C(=N\N=C\c1ccccn1)N1CCCCCC1.
What is the InChIKey of chloroplatinum(1+);(NE,1Z)-N-(pyridin-2-ylmethylidene)azepane-1-carbohydrazonothioate?
The InChIKey is GIZGRCWCRRIFDL-BXGYHSFXSA-L. The full InChI is InChI=1S/C13H18N4S.ClH.Pt/c18-13(17-9-5-1-2-6-10-17)16-15-11-12-7-3-4-8-14-12;;/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,16,18);1H;/q;;+2/p-2/b15-11+;;.
What are the key properties of chloroplatinum(1+);(NE,1Z)-N-(pyridin-2-ylmethylidene)azepane-1-carbohydrazonothioate?
chloroplatinum(1+);(NE,1Z)-N-(pyridin-2-ylmethylidene)azepane-1-carbohydrazonothioate has a molecular weight of 491.91 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloroplatinum(1+);(NE,1Z)-N-(pyridin-2-ylmethylidene)azepane-1-carbohydrazonothioate is sourced from PubChem (CID 42597313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).