zinc;1H-benzimidazole-2-thiolate;2,3-dihydro-1H-benzimidazole-2-thiolate

C14H12N4S2Zn — CID 58987087

IUPACzinc;1H-benzimidazole-2-thiolate;2,3-dihydro-1H-benzimidazole-2-thiolate
SMILES[S-]C1Nc2ccccc2N1.[S-]c1nc2ccccc2[nH]1.[Zn+2]
InChIInChI=1S/C7H8N2S.C7H6N2S.Zn/c2*10-7-8-5-3-1-2-4-6(5)9-7;/h1-4,7-10H;1-4H,(H2,8,9,10);/q;;+2/p-2
InChIKeyAWMKRRYVBNWBTG-UHFFFAOYSA-L
MW365.80 g/mol
LogP2.82
Rot. Bonds

About zinc;1H-benzimidazole-2-thiolate;2,3-dihydro-1H-benzimidazole-2-thiolate

zinc;1H-benzimidazole-2-thiolate;2,3-dihydro-1H-benzimidazole-2-thiolate (PubChem CID 58987087) has the molecular formula C14H12N4S2Zn and a molecular weight of 365.80 g/mol. Its IUPAC name is zinc;1H-benzimidazole-2-thiolate;2,3-dihydro-1H-benzimidazole-2-thiolate.

Molecular Properties

Compound Namezinc;1H-benzimidazole-2-thiolate;2,3-dihydro-1H-benzimidazole-2-thiolate
PubChem CID58987087
Molecular FormulaC14H12N4S2Zn
Molecular Weight365.80 g/mol
Exact Mass363.98
IUPAC Namezinc;1H-benzimidazole-2-thiolate;2,3-dihydro-1H-benzimidazole-2-thiolate
SMILES[S-]C1Nc2ccccc2N1.[S-]c1nc2ccccc2[nH]1.[Zn+2]
InChIInChI=1S/C7H8N2S.C7H6N2S.Zn/c2*10-7-8-5-3-1-2-4-6(5)9-7;/h1-4,7-10H;1-4H,(H2,8,9,10);/q;;+2/p-2
InChIKeyAWMKRRYVBNWBTG-UHFFFAOYSA-L
XLogP2.82
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.80
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1H-benzimidazole-2-thiolate;ethane;zinc
CID 159834857
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
2-methyl-1H-benzimidazole
CID 11984
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
1H-benzimidazol-2-yl(trimethyl)-λ4-sulfane
CID 123457333
2-cyclopenta-2,4-dien-1-yl-1H-benzimidazole
CID 15423365
2-(1H-benzimidazol-2-yloxy)-1H-benzimidazole
CID 21195904
2-chloro-1H-benzimidazole;methane
CID 143998416
1H-benzimidazol-2-yl(piperidin-4-yl)methanone
CID 18333277
2-(6-cyclohexylhexyl)-1H-benzimidazole
CID 141189799
2-docosyl-1H-benzimidazole
CID 141189761
N-cyclooctyl-1H-benzimidazol-2-amine
CID 46784683

Frequently Asked Questions

What is the IUPAC name of zinc;1H-benzimidazole-2-thiolate;2,3-dihydro-1H-benzimidazole-2-thiolate?
The IUPAC name of zinc;1H-benzimidazole-2-thiolate;2,3-dihydro-1H-benzimidazole-2-thiolate (CID 58987087) is zinc;1H-benzimidazole-2-thiolate;2,3-dihydro-1H-benzimidazole-2-thiolate.
What is the SMILES notation for zinc;1H-benzimidazole-2-thiolate;2,3-dihydro-1H-benzimidazole-2-thiolate?
The canonical SMILES for zinc;1H-benzimidazole-2-thiolate;2,3-dihydro-1H-benzimidazole-2-thiolate is [S-]C1Nc2ccccc2N1.[S-]c1nc2ccccc2[nH]1.[Zn+2].
What is the InChIKey of zinc;1H-benzimidazole-2-thiolate;2,3-dihydro-1H-benzimidazole-2-thiolate?
The InChIKey is AWMKRRYVBNWBTG-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H8N2S.C7H6N2S.Zn/c2*10-7-8-5-3-1-2-4-6(5)9-7;/h1-4,7-10H;1-4H,(H2,8,9,10);/q;;+2/p-2.
What are the key properties of zinc;1H-benzimidazole-2-thiolate;2,3-dihydro-1H-benzimidazole-2-thiolate?
zinc;1H-benzimidazole-2-thiolate;2,3-dihydro-1H-benzimidazole-2-thiolate has a molecular weight of 365.80 g/mol, XLogP of 2.82, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;1H-benzimidazole-2-thiolate;2,3-dihydro-1H-benzimidazole-2-thiolate is sourced from PubChem (CID 58987087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).