5-fluoro-6-iodo-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione

C15H21FIN3S — CID 66099776

IUPAC5-fluoro-6-iodo-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione
SMILESCC(C)N(C)CCCCn1c(=S)[nH]c2cc(I)c(F)cc21
InChIInChI=1S/C15H21FIN3S/c1-10(2)19(3)6-4-5-7-20-14-8-11(16)12(17)9-13(14)18-15(20)21/h8-10H,4-7H2,1-3H3,(H,18,21)
InChIKeyRMZXGZFVLZZKEZ-UHFFFAOYSA-N
MW421.32 g/mol
LogP4.56
Rot. Bonds6

About 5-fluoro-6-iodo-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione

5-fluoro-6-iodo-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione (PubChem CID 66099776) has the molecular formula C15H21FIN3S and a molecular weight of 421.32 g/mol. Its IUPAC name is 5-fluoro-6-iodo-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-fluoro-6-iodo-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione
PubChem CID66099776
Molecular FormulaC15H21FIN3S
Molecular Weight421.32 g/mol
Exact Mass421.05
IUPAC Name5-fluoro-6-iodo-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione
SMILESCC(C)N(C)CCCCn1c(=S)[nH]c2cc(I)c(F)cc21
InChIInChI=1S/C15H21FIN3S/c1-10(2)19(3)6-4-5-7-20-14-8-11(16)12(17)9-13(14)18-15(20)21/h8-10H,4-7H2,1-3H3,(H,18,21)
InChIKeyRMZXGZFVLZZKEZ-UHFFFAOYSA-N
XLogP4.56
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea
CID 83114856
5-fluoro-6-iodo-3-[2-(2-methoxyethoxy)ethyl]-1H-benzimidazole-2-thione
CID 66099774
3-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 66101919
3-(2-cyclopropylpropyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 113475610
3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine
CID 106037367
6-bromo-5-fluoro-3-(7-methyloctyl)-1H-benzimidazole-2-thione
CID 107816859
4-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione
CID 115551850
6-fluoro-5-methoxy-3-(4-methylpentyl)-1H-benzimidazole-2-thione
CID 63598397
5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 114089291
3-butan-2-yl-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66102291
3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 107164598
6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione
CID 115569113

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-iodo-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-fluoro-6-iodo-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione (CID 66099776) is 5-fluoro-6-iodo-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-fluoro-6-iodo-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-fluoro-6-iodo-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione is CC(C)N(C)CCCCn1c(=S)[nH]c2cc(I)c(F)cc21.
What is the InChIKey of 5-fluoro-6-iodo-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione?
The InChIKey is RMZXGZFVLZZKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FIN3S/c1-10(2)19(3)6-4-5-7-20-14-8-11(16)12(17)9-13(14)18-15(20)21/h8-10H,4-7H2,1-3H3,(H,18,21).
What are the key properties of 5-fluoro-6-iodo-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione?
5-fluoro-6-iodo-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione has a molecular weight of 421.32 g/mol, XLogP of 4.56, 6 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-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 66099776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).