4-(6-isothiocyanato-1H-benzimidazol-2-yl)-1,3-thiazole

C11H6N4S2 — CID 71356281

IUPAC4-(6-isothiocyanato-1H-benzimidazol-2-yl)-1,3-thiazole
SMILESS=C=Nc1ccc2nc(-c3cscn3)[nH]c2c1
InChIInChI=1S/C11H6N4S2/c16-5-12-7-1-2-8-9(3-7)15-11(14-8)10-4-17-6-13-10/h1-4,6H,(H,14,15)
InChIKeyGPTJMZGPJKBFAQ-UHFFFAOYSA-N
MW258.33 g/mol
LogP3.42
Rot. Bonds2

About 4-(6-isothiocyanato-1H-benzimidazol-2-yl)-1,3-thiazole

4-(6-isothiocyanato-1H-benzimidazol-2-yl)-1,3-thiazole (PubChem CID 71356281) has the molecular formula C11H6N4S2 and a molecular weight of 258.33 g/mol. Its IUPAC name is 4-(6-isothiocyanato-1H-benzimidazol-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(6-isothiocyanato-1H-benzimidazol-2-yl)-1,3-thiazole
PubChem CID71356281
Molecular FormulaC11H6N4S2
Molecular Weight258.33 g/mol
Exact Mass258.00
IUPAC Name4-(6-isothiocyanato-1H-benzimidazol-2-yl)-1,3-thiazole
SMILESS=C=Nc1ccc2nc(-c3cscn3)[nH]c2c1
InChIInChI=1S/C11H6N4S2/c16-5-12-7-1-2-8-9(3-7)15-11(14-8)10-4-17-6-13-10/h1-4,6H,(H,14,15)
InChIKeyGPTJMZGPJKBFAQ-UHFFFAOYSA-N
XLogP3.42
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-isothiocyanato-1H-benzimidazol-2-yl)-1,3-thiazole?
The IUPAC name of 4-(6-isothiocyanato-1H-benzimidazol-2-yl)-1,3-thiazole (CID 71356281) is 4-(6-isothiocyanato-1H-benzimidazol-2-yl)-1,3-thiazole.
What is the SMILES notation for 4-(6-isothiocyanato-1H-benzimidazol-2-yl)-1,3-thiazole?
The canonical SMILES for 4-(6-isothiocyanato-1H-benzimidazol-2-yl)-1,3-thiazole is S=C=Nc1ccc2nc(-c3cscn3)[nH]c2c1.
What is the InChIKey of 4-(6-isothiocyanato-1H-benzimidazol-2-yl)-1,3-thiazole?
The InChIKey is GPTJMZGPJKBFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4S2/c16-5-12-7-1-2-8-9(3-7)15-11(14-8)10-4-17-6-13-10/h1-4,6H,(H,14,15).
What are the key properties of 4-(6-isothiocyanato-1H-benzimidazol-2-yl)-1,3-thiazole?
4-(6-isothiocyanato-1H-benzimidazol-2-yl)-1,3-thiazole has a molecular weight of 258.33 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-isothiocyanato-1H-benzimidazol-2-yl)-1,3-thiazole is sourced from PubChem (CID 71356281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).