5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione

C12H11FN4S — CID 62376136

IUPAC5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
SMILESCn1cc(Cn2c(=S)[nH]c3ccc(F)cc32)cn1
InChIInChI=1S/C12H11FN4S/c1-16-6-8(5-14-16)7-17-11-4-9(13)2-3-10(11)15-12(17)18/h2-6H,7H2,1H3,(H,15,18)
InChIKeyHZOWBMUDEQFZLD-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.62
Rot. Bonds2

About 5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione

5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 62376136) has the molecular formula C12H11FN4S and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID62376136
Molecular FormulaC12H11FN4S
Molecular Weight262.31 g/mol
Exact Mass262.07
IUPAC Name5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
SMILESCn1cc(Cn2c(=S)[nH]c3ccc(F)cc32)cn1
InChIInChI=1S/C12H11FN4S/c1-16-6-8(5-14-16)7-17-11-4-9(13)2-3-10(11)15-12(17)18/h2-6H,7H2,1H3,(H,15,18)
InChIKeyHZOWBMUDEQFZLD-UHFFFAOYSA-N
XLogP2.62
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-fluoro-3-[(1-methylpyrazol-4-yl)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

3-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1H-benzimidazol-2-one
CID 71717336
N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)acetamide
CID 72873747
1-cyclohexyl-3-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]thiourea
CID 978055
1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2206684
1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-(2,4-difluorophenyl)thiourea
CID 2209259
5-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-2-piperidin-1-ylaniline
CID 75499485
1-(2,4-difluorophenyl)-3-(1,3-dimethyl-1H-pyrazol-4-yl)thiourea
CID 4771666
4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-1H-imidazole-2-thione
CID 71117672
5-Fluoro-6-pyrazol-1-yl-1,3-dihydrobenzimidazole-2-thione
CID 117620161
1-(1-methylpyrazol-4-yl)-N-(2-pyrrolidin-1-ylphenyl)methanimine
CID 176729812
N-Cyclohexyl-N'-[1-(3-fluorobenzyl)-1H-pyrazol-4-YL]thiourea
CID 3461195
1-[1-(2-fluorobenzyl)-1H-pyrazol-4-yl]-3-methylthiourea
CID 4771201

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione (CID 62376136) is 5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione is Cn1cc(Cn2c(=S)[nH]c3ccc(F)cc32)cn1.
What is the InChIKey of 5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is HZOWBMUDEQFZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4S/c1-16-6-8(5-14-16)7-17-11-4-9(13)2-3-10(11)15-12(17)18/h2-6H,7H2,1H3,(H,15,18).
What are the key properties of 5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione?
5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 262.31 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 62376136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).