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

C17H17N3OS — CID 10733824

IUPAC2-[(3-methyl-4-prop-2-enoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
SMILESC=CCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C17H17N3OS/c1-3-10-21-16-8-9-18-15(12(16)2)11-22-17-19-13-6-4-5-7-14(13)20-17/h3-9H,1,10-11H2,2H3,(H,19,20)
InChIKeyOWHUGHCTUQUKOX-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.12
Rot. Bonds6

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

2-[(3-methyl-4-prop-2-enoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole (PubChem CID 10733824) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[(3-methyl-4-prop-2-enoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(3-methyl-4-prop-2-enoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
PubChem CID10733824
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name2-[(3-methyl-4-prop-2-enoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
SMILESC=CCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C17H17N3OS/c1-3-10-21-16-8-9-18-15(12(16)2)11-22-17-19-13-6-4-5-7-14(13)20-17/h3-9H,1,10-11H2,2H3,(H,19,20)
InChIKeyOWHUGHCTUQUKOX-UHFFFAOYSA-N
XLogP4.12
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 10853679
2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 89147872
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-methyl-N-[(4-methylphenyl)methyl]ethanamine
CID 67742430
3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]phenyl]benzonitrile
CID 176993184
2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]-N-[(4-bromophenyl)methyl]-N-methylethanamine
CID 67742413
3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propoxy]-3-methylbutanamide
CID 175195153
2-[[4-[2-(2-chloroethoxy)ethylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756429
2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 19075199
N,N'-diamino-3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxymethyl]phenyl]benzenecarboximidamide
CID 176993216
2-[[4-(4-chlorophenyl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139635710
2-[[3-methyl-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756430

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-4-prop-2-enoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[(3-methyl-4-prop-2-enoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole (CID 10733824) is 2-[(3-methyl-4-prop-2-enoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(3-methyl-4-prop-2-enoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[(3-methyl-4-prop-2-enoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole is C=CCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C.
What is the InChIKey of 2-[(3-methyl-4-prop-2-enoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole?
The InChIKey is OWHUGHCTUQUKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-3-10-21-16-8-9-18-15(12(16)2)11-22-17-19-13-6-4-5-7-14(13)20-17/h3-9H,1,10-11H2,2H3,(H,19,20).
What are the key properties of 2-[(3-methyl-4-prop-2-enoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole?
2-[(3-methyl-4-prop-2-enoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole has a molecular weight of 311.41 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-4-prop-2-enoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 10733824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).