6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole

C21H24N4S2 — CID 21043453

IUPAC6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
SMILESCc1ccc2nc(SCCCCCSc3nc4ccc(C)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C21H24N4S2/c1-14-6-8-16-18(12-14)24-20(22-16)26-10-4-3-5-11-27-21-23-17-9-7-15(2)13-19(17)25-21/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeySXXOXGZZIDPHBU-UHFFFAOYSA-N
MW396.59 g/mol
LogP6.11
Rot. Bonds8

About 6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole

6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole (PubChem CID 21043453) has the molecular formula C21H24N4S2 and a molecular weight of 396.59 g/mol. Its IUPAC name is 6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
PubChem CID21043453
Molecular FormulaC21H24N4S2
Molecular Weight396.59 g/mol
Exact Mass396.14
IUPAC Name6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
SMILESCc1ccc2nc(SCCCCCSc3nc4ccc(C)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C21H24N4S2/c1-14-6-8-16-18(12-14)24-20(22-16)26-10-4-3-5-11-27-21-23-17-9-7-15(2)13-19(17)25-21/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeySXXOXGZZIDPHBU-UHFFFAOYSA-N
XLogP6.11
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.59
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
N-[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]cyclopropanamine
CID 62876454
6-methyl-2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-benzimidazole
CID 18879565
2-(2-azidoethylsulfanyl)-6-methyl-1H-benzimidazole
CID 62874259
4-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline
CID 63517780
N-ethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]hexan-3-amine
CID 106808357
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetaldehyde
CID 62875439
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
2-methyl-2-(methylamino)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentanoic acid
CID 62873921
2-amino-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol
CID 64806936
6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole;molecular hydrogen
CID 144612475
2-(2-bromoprop-2-enylsulfanyl)-6-methyl-1H-benzimidazole
CID 923736

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole?
The IUPAC name of 6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole (CID 21043453) is 6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole is Cc1ccc2nc(SCCCCCSc3nc4ccc(C)cc4[nH]3)[nH]c2c1.
What is the InChIKey of 6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole?
The InChIKey is SXXOXGZZIDPHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4S2/c1-14-6-8-16-18(12-14)24-20(22-16)26-10-4-3-5-11-27-21-23-17-9-7-15(2)13-19(17)25-21/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole?
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole has a molecular weight of 396.59 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 21043453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).