5-bromo-3-[2-[cyclopentyl(methyl)amino]ethyl]-6-fluoro-1H-benzimidazole-2-thione

C15H19BrFN3S — CID 116737718

IUPAC5-bromo-3-[2-[cyclopentyl(methyl)amino]ethyl]-6-fluoro-1H-benzimidazole-2-thione
SMILESCN(CCn1c(=S)[nH]c2cc(F)c(Br)cc21)C1CCCC1
InChIInChI=1S/C15H19BrFN3S/c1-19(10-4-2-3-5-10)6-7-20-14-8-11(16)12(17)9-13(14)18-15(20)21/h8-10H,2-7H2,1H3,(H,18,21)
InChIKeyNLFGWPCRTJMSBK-UHFFFAOYSA-N
MW372.31 g/mol
LogP4.47
Rot. Bonds4

About 5-bromo-3-[2-[cyclopentyl(methyl)amino]ethyl]-6-fluoro-1H-benzimidazole-2-thione

5-bromo-3-[2-[cyclopentyl(methyl)amino]ethyl]-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 116737718) has the molecular formula C15H19BrFN3S and a molecular weight of 372.31 g/mol. Its IUPAC name is 5-bromo-3-[2-[cyclopentyl(methyl)amino]ethyl]-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-[2-[cyclopentyl(methyl)amino]ethyl]-6-fluoro-1H-benzimidazole-2-thione
PubChem CID116737718
Molecular FormulaC15H19BrFN3S
Molecular Weight372.31 g/mol
Exact Mass371.05
IUPAC Name5-bromo-3-[2-[cyclopentyl(methyl)amino]ethyl]-6-fluoro-1H-benzimidazole-2-thione
SMILESCN(CCn1c(=S)[nH]c2cc(F)c(Br)cc21)C1CCCC1
InChIInChI=1S/C15H19BrFN3S/c1-19(10-4-2-3-5-10)6-7-20-14-8-11(16)12(17)9-13(14)18-15(20)21/h8-10H,2-7H2,1H3,(H,18,21)
InChIKeyNLFGWPCRTJMSBK-UHFFFAOYSA-N
XLogP4.47
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
CID 63318499
5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737501
5-bromo-6-fluoro-3-[2-(3-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione
CID 116737745
5-bromo-6-fluoro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
CID 116737698
5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737934
5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione
CID 116737746
3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83006093
6-bromo-3-[2-(diethylamino)ethyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66088590
5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 114089291
6-bromo-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 107419561
3-[2-[cyclopentyl(methyl)amino]ethyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138679
6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088393

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-[cyclopentyl(methyl)amino]ethyl]-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-[2-[cyclopentyl(methyl)amino]ethyl]-6-fluoro-1H-benzimidazole-2-thione (CID 116737718) is 5-bromo-3-[2-[cyclopentyl(methyl)amino]ethyl]-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-[2-[cyclopentyl(methyl)amino]ethyl]-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-[2-[cyclopentyl(methyl)amino]ethyl]-6-fluoro-1H-benzimidazole-2-thione is CN(CCn1c(=S)[nH]c2cc(F)c(Br)cc21)C1CCCC1.
What is the InChIKey of 5-bromo-3-[2-[cyclopentyl(methyl)amino]ethyl]-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is NLFGWPCRTJMSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFN3S/c1-19(10-4-2-3-5-10)6-7-20-14-8-11(16)12(17)9-13(14)18-15(20)21/h8-10H,2-7H2,1H3,(H,18,21).
What are the key properties of 5-bromo-3-[2-[cyclopentyl(methyl)amino]ethyl]-6-fluoro-1H-benzimidazole-2-thione?
5-bromo-3-[2-[cyclopentyl(methyl)amino]ethyl]-6-fluoro-1H-benzimidazole-2-thione has a molecular weight of 372.31 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-[cyclopentyl(methyl)amino]ethyl]-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 116737718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).