bis([amino(sulfoniumylidene)methyl]-(benzylideneamino)azanide);nickel

C16H18N6NiS2 — CID 3952735

IUPACbis([amino(sulfoniumylidene)methyl]-(benzylideneamino)azanide);nickel
SMILES[H]/[S+]=C(\N)[N-]N=Cc1ccccc1.[H]/[S+]=C(\N)[N-]N=Cc1ccccc1.[Ni]
InChIInChI=1S/2C8H9N3S.Ni/c2*9-8(12)11-10-6-7-4-2-1-3-5-7;/h2*1-6H,(H3,9,11,12);
InChIKeyNZRDRPIVDQILQH-UHFFFAOYSA-N
MW417.19 g/mol
LogP1.44
Rot. Bonds4

About bis([amino(sulfoniumylidene)methyl]-(benzylideneamino)azanide);nickel

bis([amino(sulfoniumylidene)methyl]-(benzylideneamino)azanide);nickel (PubChem CID 3952735) has the molecular formula C16H18N6NiS2 and a molecular weight of 417.19 g/mol. Its IUPAC name is bis([amino(sulfoniumylidene)methyl]-(benzylideneamino)azanide);nickel.

Molecular Properties

Compound Namebis([amino(sulfoniumylidene)methyl]-(benzylideneamino)azanide);nickel
PubChem CID3952735
Molecular FormulaC16H18N6NiS2
Molecular Weight417.19 g/mol
Exact Mass416.04
IUPAC Namebis([amino(sulfoniumylidene)methyl]-(benzylideneamino)azanide);nickel
SMILES[H]/[S+]=C(\N)[N-]N=Cc1ccccc1.[H]/[S+]=C(\N)[N-]N=Cc1ccccc1.[Ni]
InChIInChI=1S/2C8H9N3S.Ni/c2*9-8(12)11-10-6-7-4-2-1-3-5-7;/h2*1-6H,(H3,9,11,12);
InChIKeyNZRDRPIVDQILQH-UHFFFAOYSA-N
XLogP1.44
TPSA104.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.19
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Benzaldehyde Thiosemicarbazone
CID 5711036
[(Z)-benzylideneamino]thiourea
CID 5374647
Terephthalaldehyde dithiosemicarbazone
CID 9555944
[(E)-[4-[(E)-2-phenylethenyl]phenyl]methylideneamino]thiourea
CID 145954836
[(E)-[4-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]phenyl]methylideneamino]thiourea
CID 134152040
2-(Phenylmethylene)hydrazinecarbothioamide
CID 691951
[[4-[(Carbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
CID 3781603
1,3-bis[(E)-(4-fluorophenyl)methylideneamino]thiourea
CID 9580401
1-[4-(Trifluoromethyl)benzylidene]thiosemicarbazide
CID 168302962
benzene; [(E)-benzylideneamino]thiourea; chlororuthenium(1+)
CID 86574574
N'',N'''-bis[(E)-phenylmethylidene]thiocarbonohydrazide
CID 9615401
Dibenzylidenethiocarbohydrazide
CID 959244

Frequently Asked Questions

What is the IUPAC name of bis([amino(sulfoniumylidene)methyl]-(benzylideneamino)azanide);nickel?
The IUPAC name of bis([amino(sulfoniumylidene)methyl]-(benzylideneamino)azanide);nickel (CID 3952735) is bis([amino(sulfoniumylidene)methyl]-(benzylideneamino)azanide);nickel.
What is the SMILES notation for bis([amino(sulfoniumylidene)methyl]-(benzylideneamino)azanide);nickel?
The canonical SMILES for bis([amino(sulfoniumylidene)methyl]-(benzylideneamino)azanide);nickel is [H]/[S+]=C(\N)[N-]N=Cc1ccccc1.[H]/[S+]=C(\N)[N-]N=Cc1ccccc1.[Ni].
What is the InChIKey of bis([amino(sulfoniumylidene)methyl]-(benzylideneamino)azanide);nickel?
The InChIKey is NZRDRPIVDQILQH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H9N3S.Ni/c2*9-8(12)11-10-6-7-4-2-1-3-5-7;/h2*1-6H,(H3,9,11,12);.
What are the key properties of bis([amino(sulfoniumylidene)methyl]-(benzylideneamino)azanide);nickel?
bis([amino(sulfoniumylidene)methyl]-(benzylideneamino)azanide);nickel has a molecular weight of 417.19 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis([amino(sulfoniumylidene)methyl]-(benzylideneamino)azanide);nickel is sourced from PubChem (CID 3952735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).