6-chloro-3-cyclobutyl-5-fluoro-1H-benzimidazole-2-thione

C11H10ClFN2S — CID 66078664

IUPAC6-chloro-3-cyclobutyl-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Cl)[nH]c(=S)n2C1CCC1
InChIInChI=1S/C11H10ClFN2S/c12-7-4-9-10(5-8(7)13)15(11(16)14-9)6-2-1-3-6/h4-6H,1-3H2,(H,14,16)
InChIKeyCGNUPAWHPOLTIA-UHFFFAOYSA-N
MW256.73 g/mol
LogP4.22
Rot. Bonds1

About 6-chloro-3-cyclobutyl-5-fluoro-1H-benzimidazole-2-thione

6-chloro-3-cyclobutyl-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 66078664) has the molecular formula C11H10ClFN2S and a molecular weight of 256.73 g/mol. Its IUPAC name is 6-chloro-3-cyclobutyl-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-cyclobutyl-5-fluoro-1H-benzimidazole-2-thione
PubChem CID66078664
Molecular FormulaC11H10ClFN2S
Molecular Weight256.73 g/mol
Exact Mass256.02
IUPAC Name6-chloro-3-cyclobutyl-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Cl)[nH]c(=S)n2C1CCC1
InChIInChI=1S/C11H10ClFN2S/c12-7-4-9-10(5-8(7)13)15(11(16)14-9)6-2-1-3-6/h4-6H,1-3H2,(H,14,16)
InChIKeyCGNUPAWHPOLTIA-UHFFFAOYSA-N
XLogP4.22
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-chloro-3-cyclobutyl-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-cyclobutyl-5-fluoro-1H-benzimidazole-2-thione (CID 66078664) is 6-chloro-3-cyclobutyl-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-cyclobutyl-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-cyclobutyl-5-fluoro-1H-benzimidazole-2-thione is Fc1cc2c(cc1Cl)[nH]c(=S)n2C1CCC1.
What is the InChIKey of 6-chloro-3-cyclobutyl-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is CGNUPAWHPOLTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN2S/c12-7-4-9-10(5-8(7)13)15(11(16)14-9)6-2-1-3-6/h4-6H,1-3H2,(H,14,16).
What are the key properties of 6-chloro-3-cyclobutyl-5-fluoro-1H-benzimidazole-2-thione?
6-chloro-3-cyclobutyl-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 256.73 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-cyclobutyl-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 66078664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).