2-[3-[3-(1H-benzimidazol-2-yl)propyldisulfanyl]propyl]-1H-benzimidazole

C20H22N4S2 — CID 14761294

IUPAC2-[3-[3-(1H-benzimidazol-2-yl)propyldisulfanyl]propyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(CCCSSCCCc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C20H22N4S2/c1-2-8-16-15(7-1)21-19(22-16)11-5-13-25-26-14-6-12-20-23-17-9-3-4-10-18(17)24-20/h1-4,7-10H,5-6,11-14H2,(H,21,22)(H,23,24)
InChIKeyJWOOBCSOBNSNHY-UHFFFAOYSA-N
MW382.56 g/mol
LogP5.39
Rot. Bonds9

About 2-[3-[3-(1H-benzimidazol-2-yl)propyldisulfanyl]propyl]-1H-benzimidazole

2-[3-[3-(1H-benzimidazol-2-yl)propyldisulfanyl]propyl]-1H-benzimidazole (PubChem CID 14761294) has the molecular formula C20H22N4S2 and a molecular weight of 382.56 g/mol. Its IUPAC name is 2-[3-[3-(1H-benzimidazol-2-yl)propyldisulfanyl]propyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-[3-(1H-benzimidazol-2-yl)propyldisulfanyl]propyl]-1H-benzimidazole
PubChem CID14761294
Molecular FormulaC20H22N4S2
Molecular Weight382.56 g/mol
Exact Mass382.13
IUPAC Name2-[3-[3-(1H-benzimidazol-2-yl)propyldisulfanyl]propyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(CCCSSCCCc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C20H22N4S2/c1-2-8-16-15(7-1)21-19(22-16)11-5-13-25-26-14-6-12-20-23-17-9-3-4-10-18(17)24-20/h1-4,7-10H,5-6,11-14H2,(H,21,22)(H,23,24)
InChIKeyJWOOBCSOBNSNHY-UHFFFAOYSA-N
XLogP5.39
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.56
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 20685286
3-(1H-benzimidazol-2-yl)propyl-trihydroxysilane
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2-(10-phenyldecyl)-1H-benzimidazole
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CID 141189761
CID 87640795
CID 87640795
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CID 12683083
2-(2-decylsulfanylethyl)-1H-benzimidazole
CID 139610484
N-(1H-benzimidazol-2-ylmethyl)-4-[[4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutyl]disulfanyl]butanamide
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2-[3-(1H-indol-2-yl)propyl]-1H-benzimidazole
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2-(6-naphthalen-1-ylhexyl)-1H-benzimidazole
CID 139672369
2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole
CID 13163511

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1H-benzimidazol-2-yl)propyldisulfanyl]propyl]-1H-benzimidazole?
The IUPAC name of 2-[3-[3-(1H-benzimidazol-2-yl)propyldisulfanyl]propyl]-1H-benzimidazole (CID 14761294) is 2-[3-[3-(1H-benzimidazol-2-yl)propyldisulfanyl]propyl]-1H-benzimidazole.
What is the SMILES notation for 2-[3-[3-(1H-benzimidazol-2-yl)propyldisulfanyl]propyl]-1H-benzimidazole?
The canonical SMILES for 2-[3-[3-(1H-benzimidazol-2-yl)propyldisulfanyl]propyl]-1H-benzimidazole is c1ccc2[nH]c(CCCSSCCCc3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of 2-[3-[3-(1H-benzimidazol-2-yl)propyldisulfanyl]propyl]-1H-benzimidazole?
The InChIKey is JWOOBCSOBNSNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4S2/c1-2-8-16-15(7-1)21-19(22-16)11-5-13-25-26-14-6-12-20-23-17-9-3-4-10-18(17)24-20/h1-4,7-10H,5-6,11-14H2,(H,21,22)(H,23,24).
What are the key properties of 2-[3-[3-(1H-benzimidazol-2-yl)propyldisulfanyl]propyl]-1H-benzimidazole?
2-[3-[3-(1H-benzimidazol-2-yl)propyldisulfanyl]propyl]-1H-benzimidazole has a molecular weight of 382.56 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1H-benzimidazol-2-yl)propyldisulfanyl]propyl]-1H-benzimidazole is sourced from PubChem (CID 14761294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).