3-amino-6-(difluoromethoxy)-1H-benzimidazole-2-thione;hydrochloride

C8H8ClF2N3OS — CID 23063535

IUPAC3-amino-6-(difluoromethoxy)-1H-benzimidazole-2-thione;hydrochloride
SMILESCl.Nn1c(=S)[nH]c2cc(OC(F)F)ccc21
InChIInChI=1S/C8H7F2N3OS.ClH/c9-7(10)14-4-1-2-6-5(3-4)12-8(15)13(6)11;/h1-3,7H,11H2,(H,12,15);1H
InChIKeyMUVSSFALUYETOM-UHFFFAOYSA-N
MW267.69 g/mol
LogP2.44
Rot. Bonds2

About 3-amino-6-(difluoromethoxy)-1H-benzimidazole-2-thione;hydrochloride

3-amino-6-(difluoromethoxy)-1H-benzimidazole-2-thione;hydrochloride (PubChem CID 23063535) has the molecular formula C8H8ClF2N3OS and a molecular weight of 267.69 g/mol. Its IUPAC name is 3-amino-6-(difluoromethoxy)-1H-benzimidazole-2-thione;hydrochloride.

Molecular Properties

Compound Name3-amino-6-(difluoromethoxy)-1H-benzimidazole-2-thione;hydrochloride
PubChem CID23063535
Molecular FormulaC8H8ClF2N3OS
Molecular Weight267.69 g/mol
Exact Mass267.00
IUPAC Name3-amino-6-(difluoromethoxy)-1H-benzimidazole-2-thione;hydrochloride
SMILESCl.Nn1c(=S)[nH]c2cc(OC(F)F)ccc21
InChIInChI=1S/C8H7F2N3OS.ClH/c9-7(10)14-4-1-2-6-5(3-4)12-8(15)13(6)11;/h1-3,7H,11H2,(H,12,15);1H
InChIKeyMUVSSFALUYETOM-UHFFFAOYSA-N
XLogP2.44
TPSA55.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.69
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(difluoromethoxy)-1H-benzimidazole-2-thione;hydrochloride?
The IUPAC name of 3-amino-6-(difluoromethoxy)-1H-benzimidazole-2-thione;hydrochloride (CID 23063535) is 3-amino-6-(difluoromethoxy)-1H-benzimidazole-2-thione;hydrochloride.
What is the SMILES notation for 3-amino-6-(difluoromethoxy)-1H-benzimidazole-2-thione;hydrochloride?
The canonical SMILES for 3-amino-6-(difluoromethoxy)-1H-benzimidazole-2-thione;hydrochloride is Cl.Nn1c(=S)[nH]c2cc(OC(F)F)ccc21.
What is the InChIKey of 3-amino-6-(difluoromethoxy)-1H-benzimidazole-2-thione;hydrochloride?
The InChIKey is MUVSSFALUYETOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2N3OS.ClH/c9-7(10)14-4-1-2-6-5(3-4)12-8(15)13(6)11;/h1-3,7H,11H2,(H,12,15);1H.
What are the key properties of 3-amino-6-(difluoromethoxy)-1H-benzimidazole-2-thione;hydrochloride?
3-amino-6-(difluoromethoxy)-1H-benzimidazole-2-thione;hydrochloride has a molecular weight of 267.69 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(difluoromethoxy)-1H-benzimidazole-2-thione;hydrochloride is sourced from PubChem (CID 23063535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).