2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole

C20H22N4S3 — CID 13163511

IUPAC2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(CSCCSCCSCc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C20H22N4S3/c1-2-6-16-15(5-1)21-19(22-16)13-26-11-9-25-10-12-27-14-20-23-17-7-3-4-8-18(17)24-20/h1-8H,9-14H2,(H,21,22)(H,23,24)
InChIKeyRGRBHMUBFSIBFG-UHFFFAOYSA-N
MW414.63 g/mol
LogP5.34
Rot. Bonds10

About 2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole

2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole (PubChem CID 13163511) has the molecular formula C20H22N4S3 and a molecular weight of 414.63 g/mol. Its IUPAC name is 2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole
PubChem CID13163511
Molecular FormulaC20H22N4S3
Molecular Weight414.63 g/mol
Exact Mass414.10
IUPAC Name2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(CSCCSCCSCc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C20H22N4S3/c1-2-6-16-15(5-1)21-19(22-16)13-26-11-9-25-10-12-27-14-20-23-17-7-3-4-8-18(17)24-20/h1-8H,9-14H2,(H,21,22)(H,23,24)
InChIKeyRGRBHMUBFSIBFG-UHFFFAOYSA-N
XLogP5.34
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1H-benzimidazol-2-ylmethylsulfanyl)propan-1-amine
CID 66220038
2-(2-methoxyethylsulfanylmethyl)-1H-benzimidazole
CID 18811154
2-(prop-2-ynylsulfanylmethyl)-1H-benzimidazole
CID 18879570
2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole
CID 954581
2-[3-[3-(1H-benzimidazol-2-yl)propyldisulfanyl]propyl]-1H-benzimidazole
CID 14761294
ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate
CID 47117793
2-[[(2S)-butan-2-yl]sulfanylmethyl]-1H-benzimidazole
CID 886868
2-(2-decylsulfanylethyl)-1H-benzimidazole
CID 139610484
CID 58296357
CID 58296357
CID 87640795
CID 87640795
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
1H-benzimidazol-2-ylmethanamine;hydrate
CID 23192500

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole?
The IUPAC name of 2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole (CID 13163511) is 2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole?
The canonical SMILES for 2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole is c1ccc2[nH]c(CSCCSCCSCc3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of 2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole?
The InChIKey is RGRBHMUBFSIBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4S3/c1-2-6-16-15(5-1)21-19(22-16)13-26-11-9-25-10-12-27-14-20-23-17-7-3-4-8-18(17)24-20/h1-8H,9-14H2,(H,21,22)(H,23,24).
What are the key properties of 2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole?
2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole has a molecular weight of 414.63 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole is sourced from PubChem (CID 13163511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).