2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

C17H18IN3OS — CID 89147872

IUPAC2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESCc1c(OCCCI)ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C17H18IN3OS/c1-12-15(19-9-7-16(12)22-10-4-8-18)11-23-17-20-13-5-2-3-6-14(13)21-17/h2-3,5-7,9H,4,8,10-11H2,1H3,(H,20,21)
InChIKeyIYOMEUMUHLSUSS-UHFFFAOYSA-N
MW439.32 g/mol
LogP4.76
Rot. Bonds7

About 2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (PubChem CID 89147872) has the molecular formula C17H18IN3OS and a molecular weight of 439.32 g/mol. Its IUPAC name is 2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
PubChem CID89147872
Molecular FormulaC17H18IN3OS
Molecular Weight439.32 g/mol
Exact Mass439.02
IUPAC Name2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESCc1c(OCCCI)ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C17H18IN3OS/c1-12-15(19-9-7-16(12)22-10-4-8-18)11-23-17-20-13-5-2-3-6-14(13)21-17/h2-3,5-7,9H,4,8,10-11H2,1H3,(H,20,21)
InChIKeyIYOMEUMUHLSUSS-UHFFFAOYSA-N
XLogP4.76
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 10853679
2-[(3-methyl-4-prop-2-enoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 10733824
2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-methyl-N-[(4-methylphenyl)methyl]ethanamine
CID 67742430
3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propoxy]-3-methylbutanamide
CID 175195153
1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 70296678
2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-[(4-bromophenyl)methyl]-N-methylethanamine
CID 67742413
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole
CID 15166311
N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine
CID 139607184
2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 19075199
2-[[4-[2-(2-chloroethoxy)ethylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756429
3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]phenyl]benzonitrile
CID 176993184
2-[[4-(4-chlorophenyl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139635710

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (CID 89147872) is 2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is Cc1c(OCCCI)ccnc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The InChIKey is IYOMEUMUHLSUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18IN3OS/c1-12-15(19-9-7-16(12)22-10-4-8-18)11-23-17-20-13-5-2-3-6-14(13)21-17/h2-3,5-7,9H,4,8,10-11H2,1H3,(H,20,21).
What are the key properties of 2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole has a molecular weight of 439.32 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 89147872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).