1-amino-1-(1H-benzimidazol-2-yl)ethane-1,2-dithiol

C9H11N3S2 — CID 57302546

IUPAC1-amino-1-(1H-benzimidazol-2-yl)ethane-1,2-dithiol
SMILESNC(S)(CS)c1nc2ccccc2[nH]1
InChIInChI=1S/C9H11N3S2/c10-9(14,5-13)8-11-6-3-1-2-4-7(6)12-8/h1-4,13-14H,5,10H2,(H,11,12)
InChIKeyPNKDKWBRHZPQDF-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.53
Rot. Bonds2

About 1-amino-1-(1H-benzimidazol-2-yl)ethane-1,2-dithiol

1-amino-1-(1H-benzimidazol-2-yl)ethane-1,2-dithiol (PubChem CID 57302546) has the molecular formula C9H11N3S2 and a molecular weight of 225.34 g/mol. Its IUPAC name is 1-amino-1-(1H-benzimidazol-2-yl)ethane-1,2-dithiol.

Molecular Properties

Compound Name1-amino-1-(1H-benzimidazol-2-yl)ethane-1,2-dithiol
PubChem CID57302546
Molecular FormulaC9H11N3S2
Molecular Weight225.34 g/mol
Exact Mass225.04
IUPAC Name1-amino-1-(1H-benzimidazol-2-yl)ethane-1,2-dithiol
SMILESNC(S)(CS)c1nc2ccccc2[nH]1
InChIInChI=1S/C9H11N3S2/c10-9(14,5-13)8-11-6-3-1-2-4-7(6)12-8/h1-4,13-14H,5,10H2,(H,11,12)
InChIKeyPNKDKWBRHZPQDF-UHFFFAOYSA-N
XLogP1.53
TPSA54.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 66628016
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CID 149030200
2-[3-[2-amino-1,3-bis(1H-benzimidazol-2-yl)propan-2-yl]phenyl]-1,3-bis(1H-benzimidazol-2-yl)propan-2-amine
CID 54575003
1H-benzimidazol-2-yl(difluoro)methanesulfonate
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CID 23192500
[1-(1H-benzimidazol-2-yl)-1-phosphonoethyl]phosphonic acid;hydrate
CID 87788958
tris(1H-benzimidazol-2-amine);tetrakis(ruthenium(3+));chloride
CID 10440546
methanamine;2-methyl-1H-benzimidazole
CID 143453689
2-methyl-1H-benzimidazole
CID 11984
CID 58296357
CID 58296357
1H-benzimidazol-2-ylmethyl 2-sulfanylacetate
CID 168757870
N-(1H-benzimidazol-2-ylmethyl)-2-sulfanylacetamide
CID 58957158

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-(1H-benzimidazol-2-yl)ethane-1,2-dithiol?
The IUPAC name of 1-amino-1-(1H-benzimidazol-2-yl)ethane-1,2-dithiol (CID 57302546) is 1-amino-1-(1H-benzimidazol-2-yl)ethane-1,2-dithiol.
What is the SMILES notation for 1-amino-1-(1H-benzimidazol-2-yl)ethane-1,2-dithiol?
The canonical SMILES for 1-amino-1-(1H-benzimidazol-2-yl)ethane-1,2-dithiol is NC(S)(CS)c1nc2ccccc2[nH]1.
What is the InChIKey of 1-amino-1-(1H-benzimidazol-2-yl)ethane-1,2-dithiol?
The InChIKey is PNKDKWBRHZPQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S2/c10-9(14,5-13)8-11-6-3-1-2-4-7(6)12-8/h1-4,13-14H,5,10H2,(H,11,12).
What are the key properties of 1-amino-1-(1H-benzimidazol-2-yl)ethane-1,2-dithiol?
1-amino-1-(1H-benzimidazol-2-yl)ethane-1,2-dithiol has a molecular weight of 225.34 g/mol, XLogP of 1.53, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-(1H-benzimidazol-2-yl)ethane-1,2-dithiol is sourced from PubChem (CID 57302546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).