6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione

C13H17FN2OS — CID 103592245

IUPAC6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione
SMILESCOCC(C)Cn1c(=S)[nH]c2cc(F)c(C)cc21
InChIInChI=1S/C13H17FN2OS/c1-8(7-17-3)6-16-12-4-9(2)10(14)5-11(12)15-13(16)18/h4-5,8H,6-7H2,1-3H3,(H,15,18)
InChIKeyLRMLNUDFDBXUFJ-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.43
Rot. Bonds4

About 6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione

6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione (PubChem CID 103592245) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione
PubChem CID103592245
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione
SMILESCOCC(C)Cn1c(=S)[nH]c2cc(F)c(C)cc21
InChIInChI=1S/C13H17FN2OS/c1-8(7-17-3)6-16-12-4-9(2)10(14)5-11(12)15-13(16)18/h4-5,8H,6-7H2,1-3H3,(H,15,18)
InChIKeyLRMLNUDFDBXUFJ-UHFFFAOYSA-N
XLogP3.43
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
CID 103592294
6-fluoro-5-methyl-3-propan-2-yl-1H-benzimidazole-2-thione
CID 103591961
6-fluoro-5-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 103592383
3-(2-cyclohexyloxyethyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592315
3-[(4-bromophenyl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592073
2-(1-chloroethyl)-5-fluoro-1-(3-methoxy-2-methylpropyl)-6-methylbenzimidazole
CID 103593627
N-butan-2-yl-3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 103592234
3-(3-ethylpentan-2-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592317
5-[(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]pyrrolidin-2-one
CID 103592338
6-fluoro-5-methyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 103592532
6-fluoro-5-methyl-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431342
6-fluoro-5-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 103592296

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione (CID 103592245) is 6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione is COCC(C)Cn1c(=S)[nH]c2cc(F)c(C)cc21.
What is the InChIKey of 6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione?
The InChIKey is LRMLNUDFDBXUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c1-8(7-17-3)6-16-12-4-9(2)10(14)5-11(12)15-13(16)18/h4-5,8H,6-7H2,1-3H3,(H,15,18).
What are the key properties of 6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione?
6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione has a molecular weight of 268.36 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 103592245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).