zinc;1,2-diphenylguanidine;oxygen(2-);sulfane;hydrate

C13H17N3O2SZn — CID 172780752

IUPACzinc;1,2-diphenylguanidine;oxygen(2-);sulfane;hydrate
SMILESN/C(=N\c1ccccc1)Nc1ccccc1.O.S.[O-2].[Zn+2]
InChIInChI=1S/C13H13N3.H2O.O.H2S.Zn/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;;;;/h1-10H,(H3,14,15,16);1H2;;1H2;/q;;-2;;+2
InChIKeyOFJFOHXDVANKCC-UHFFFAOYSA-N
MW344.76 g/mol
LogP1.91
Rot. Bonds2

About zinc;1,2-diphenylguanidine;oxygen(2-);sulfane;hydrate

zinc;1,2-diphenylguanidine;oxygen(2-);sulfane;hydrate (PubChem CID 172780752) has the molecular formula C13H17N3O2SZn and a molecular weight of 344.76 g/mol. Its IUPAC name is zinc;1,2-diphenylguanidine;oxygen(2-);sulfane;hydrate.

Molecular Properties

Compound Namezinc;1,2-diphenylguanidine;oxygen(2-);sulfane;hydrate
PubChem CID172780752
Molecular FormulaC13H17N3O2SZn
Molecular Weight344.76 g/mol
Exact Mass343.03
IUPAC Namezinc;1,2-diphenylguanidine;oxygen(2-);sulfane;hydrate
SMILESN/C(=N\c1ccccc1)Nc1ccccc1.O.S.[O-2].[Zn+2]
InChIInChI=1S/C13H13N3.H2O.O.H2S.Zn/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;;;;/h1-10H,(H3,14,15,16);1H2;;1H2;/q;;-2;;+2
InChIKeyOFJFOHXDVANKCC-UHFFFAOYSA-N
XLogP1.91
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-anilino-2-phenylguanidine
CID 18758781
1,2-bis(2-methylphenyl)guanidine;1,2-diphenylguanidine
CID 160707040
1,2-bis(3-bromophenyl)guanidine
CID 46189840
2-butyl-1-carbamimidoylguanidine;1,2-diphenylguanidine
CID 176533869
1,2-bis(3-phenylmethoxyphenyl)guanidine
CID 22675624
2-(1H-imidazol-2-yl)-1-phenylguanidine
CID 91182432
N'-(N,N'-diphenylcarbamimidoyl)propanimidamide
CID 102035335
1-(C,N-diphenylcarbonimidoyl)-3-phenylurea
CID 135454305
dimethylgallane;N,N'-diphenylethanimidamide
CID 173308791
2-benzyl-1-phenylguanidine
CID 12910062
2-(2-hydroxyethyl)-1-phenylguanidine
CID 57066728
1-[[N'-(2-methylphenyl)carbamimidoyl]amino]-2,3-diphenylguanidine
CID 57051109

Frequently Asked Questions

What is the IUPAC name of zinc;1,2-diphenylguanidine;oxygen(2-);sulfane;hydrate?
The IUPAC name of zinc;1,2-diphenylguanidine;oxygen(2-);sulfane;hydrate (CID 172780752) is zinc;1,2-diphenylguanidine;oxygen(2-);sulfane;hydrate.
What is the SMILES notation for zinc;1,2-diphenylguanidine;oxygen(2-);sulfane;hydrate?
The canonical SMILES for zinc;1,2-diphenylguanidine;oxygen(2-);sulfane;hydrate is N/C(=N\c1ccccc1)Nc1ccccc1.O.S.[O-2].[Zn+2].
What is the InChIKey of zinc;1,2-diphenylguanidine;oxygen(2-);sulfane;hydrate?
The InChIKey is OFJFOHXDVANKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3.H2O.O.H2S.Zn/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;;;;/h1-10H,(H3,14,15,16);1H2;;1H2;/q;;-2;;+2.
What are the key properties of zinc;1,2-diphenylguanidine;oxygen(2-);sulfane;hydrate?
zinc;1,2-diphenylguanidine;oxygen(2-);sulfane;hydrate has a molecular weight of 344.76 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;1,2-diphenylguanidine;oxygen(2-);sulfane;hydrate is sourced from PubChem (CID 172780752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).