bis([amino(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);zinc

C18H22N6S2Zn — CID 3981694

IUPACbis([amino(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);zinc
SMILES[H]/[S+]=C(\N)[N-]N=C(C)c1ccccc1.[H]/[S+]=C(\N)[N-]N=C(C)c1ccccc1.[Zn]
InChIInChI=1S/2C9H11N3S.Zn/c2*1-7(11-12-9(10)13)8-5-3-2-4-6-8;/h2*2-6H,1H3,(H3,10,12,13);
InChIKeyKDHXLJGBQVHVHN-UHFFFAOYSA-N
MW451.94 g/mol
LogP2.22
Rot. Bonds4

About bis([amino(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);zinc

bis([amino(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);zinc (PubChem CID 3981694) has the molecular formula C18H22N6S2Zn and a molecular weight of 451.94 g/mol. Its IUPAC name is bis([amino(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);zinc.

Molecular Properties

Compound Namebis([amino(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);zinc
PubChem CID3981694
Molecular FormulaC18H22N6S2Zn
Molecular Weight451.94 g/mol
Exact Mass450.06
IUPAC Namebis([amino(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);zinc
SMILES[H]/[S+]=C(\N)[N-]N=C(C)c1ccccc1.[H]/[S+]=C(\N)[N-]N=C(C)c1ccccc1.[Zn]
InChIInChI=1S/2C9H11N3S.Zn/c2*1-7(11-12-9(10)13)8-5-3-2-4-6-8;/h2*2-6H,1H3,(H3,10,12,13);
InChIKeyKDHXLJGBQVHVHN-UHFFFAOYSA-N
XLogP2.22
TPSA104.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 52.22
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': 'heavy_metal', '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'}

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Related Compounds

2-(1-Phenylethylidene)Hydrazinecarbothioamide
CID 5776548
Benzophenone thiosemicarbazide
CID 3001308
[(Z)-1-[4-[(Z)-N-(carbamothioylamino)-C-methyl-carbonimidoyl]phenyl]ethylideneamino]thiourea
CID 5387783
Acetophenone-thiosemicarbazone
CID 5359703
[(E)-[(4-methylphenyl)-phenylmethylidene]amino]thiourea
CID 15722900
[(Z)-1,3-diphenylpropylideneamino]thiourea
CID 44449925
[(E)-1-phenylbutylideneamino]thiourea
CID 5717922
(2E)-2-[1-(biphenyl-4-yl)ethylidene]hydrazinecarbothioamide
CID 7224671
(1E)-1-phenylpropan-1-one thiosemicarbazone
CID 9616512
[(1-Phenylethylidene)amino]thiourea
CID 912962
[2-Phenylacetophenone]thiosemicarbazone
CID 52945875
1,3-Diphenylacetone thiosemicarbazone
CID 5001827

Frequently Asked Questions

What is the IUPAC name of bis([amino(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);zinc?
The IUPAC name of bis([amino(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);zinc (CID 3981694) is bis([amino(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);zinc.
What is the SMILES notation for bis([amino(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);zinc?
The canonical SMILES for bis([amino(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);zinc is [H]/[S+]=C(\N)[N-]N=C(C)c1ccccc1.[H]/[S+]=C(\N)[N-]N=C(C)c1ccccc1.[Zn].
What is the InChIKey of bis([amino(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);zinc?
The InChIKey is KDHXLJGBQVHVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11N3S.Zn/c2*1-7(11-12-9(10)13)8-5-3-2-4-6-8;/h2*2-6H,1H3,(H3,10,12,13);.
What are the key properties of bis([amino(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);zinc?
bis([amino(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);zinc has a molecular weight of 451.94 g/mol, XLogP of 2.22, 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]-(1-phenylethylideneamino)azanide);zinc is sourced from PubChem (CID 3981694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).