5-fluoro-6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione

C12H12FIN2OS — CID 66102138

IUPAC5-fluoro-6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1I)[nH]c(=S)n2CC1CCOC1
InChIInChI=1S/C12H12FIN2OS/c13-8-3-11-10(4-9(8)14)15-12(18)16(11)5-7-1-2-17-6-7/h3-4,7H,1-2,5-6H2,(H,15,18)
InChIKeyKWNVSGZCMRFSFX-UHFFFAOYSA-N
MW378.21 g/mol
LogP3.48
Rot. Bonds2

About 5-fluoro-6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione

5-fluoro-6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 66102138) has the molecular formula C12H12FIN2OS and a molecular weight of 378.21 g/mol. Its IUPAC name is 5-fluoro-6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-fluoro-6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID66102138
Molecular FormulaC12H12FIN2OS
Molecular Weight378.21 g/mol
Exact Mass377.97
IUPAC Name5-fluoro-6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1I)[nH]c(=S)n2CC1CCOC1
InChIInChI=1S/C12H12FIN2OS/c13-8-3-11-10(4-9(8)14)15-12(18)16(11)5-7-1-2-17-6-7/h3-4,7H,1-2,5-6H2,(H,15,18)
InChIKeyKWNVSGZCMRFSFX-UHFFFAOYSA-N
XLogP3.48
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-fluoro-6-iodo-3-(oxolan-3-ylmethyl)-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-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione
CID 66081717
5-fluoro-6-iodo-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-benzimidazole-2-thione
CID 66102328
5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737501
3-(2-cyclopropylpropyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 113475610
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-3-ylmethyl)benzimidazole
CID 66093448
6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088393
5-chloro-3-(oxan-4-ylmethyl)-1H-benzimidazole-2-thione
CID 113316108
3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 107164598
3-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 66101919
5-bromo-3-[(1,1-dioxothiolan-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737668
6-chloro-5-fluoro-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 107414243
3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43659824

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-fluoro-6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione (CID 66102138) is 5-fluoro-6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-fluoro-6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-fluoro-6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione is Fc1cc2c(cc1I)[nH]c(=S)n2CC1CCOC1.
What is the InChIKey of 5-fluoro-6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is KWNVSGZCMRFSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FIN2OS/c13-8-3-11-10(4-9(8)14)15-12(18)16(11)5-7-1-2-17-6-7/h3-4,7H,1-2,5-6H2,(H,15,18).
What are the key properties of 5-fluoro-6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione?
5-fluoro-6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 378.21 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 66102138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).