2-methylsulfanyl-1-[[2,4,6-trimethyl-3-[(2-methylsulfanylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole

C27H28N4S2 — CID 102098034

IUPAC2-methylsulfanyl-1-[[2,4,6-trimethyl-3-[(2-methylsulfanylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole
SMILESCSc1nc2ccccc2n1Cc1c(C)cc(C)c(Cn2c(SC)nc3ccccc32)c1C
InChIInChI=1S/C27H28N4S2/c1-17-14-18(2)21(16-31-25-13-9-7-11-23(25)29-27(31)33-5)19(3)20(17)15-30-24-12-8-6-10-22(24)28-26(30)32-4/h6-14H,15-16H2,1-5H3
InChIKeyAGYZAQQZFNZYJZ-UHFFFAOYSA-N
MW472.68 g/mol
LogP6.85
Rot. Bonds6

About 2-methylsulfanyl-1-[[2,4,6-trimethyl-3-[(2-methylsulfanylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole

2-methylsulfanyl-1-[[2,4,6-trimethyl-3-[(2-methylsulfanylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole (PubChem CID 102098034) has the molecular formula C27H28N4S2 and a molecular weight of 472.68 g/mol. Its IUPAC name is 2-methylsulfanyl-1-[[2,4,6-trimethyl-3-[(2-methylsulfanylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole.

Molecular Properties

Compound Name2-methylsulfanyl-1-[[2,4,6-trimethyl-3-[(2-methylsulfanylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole
PubChem CID102098034
Molecular FormulaC27H28N4S2
Molecular Weight472.68 g/mol
Exact Mass472.18
IUPAC Name2-methylsulfanyl-1-[[2,4,6-trimethyl-3-[(2-methylsulfanylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole
SMILESCSc1nc2ccccc2n1Cc1c(C)cc(C)c(Cn2c(SC)nc3ccccc32)c1C
InChIInChI=1S/C27H28N4S2/c1-17-14-18(2)21(16-31-25-13-9-7-11-23(25)29-27(31)33-5)19(3)20(17)15-30-24-12-8-6-10-22(24)28-26(30)32-4/h6-14H,15-16H2,1-5H3
InChIKeyAGYZAQQZFNZYJZ-UHFFFAOYSA-N
XLogP6.85
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.68
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-[[2,4,6-trimethyl-3-[(2-methylsulfanylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole?
The IUPAC name of 2-methylsulfanyl-1-[[2,4,6-trimethyl-3-[(2-methylsulfanylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole (CID 102098034) is 2-methylsulfanyl-1-[[2,4,6-trimethyl-3-[(2-methylsulfanylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole.
What is the SMILES notation for 2-methylsulfanyl-1-[[2,4,6-trimethyl-3-[(2-methylsulfanylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole?
The canonical SMILES for 2-methylsulfanyl-1-[[2,4,6-trimethyl-3-[(2-methylsulfanylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole is CSc1nc2ccccc2n1Cc1c(C)cc(C)c(Cn2c(SC)nc3ccccc32)c1C.
What is the InChIKey of 2-methylsulfanyl-1-[[2,4,6-trimethyl-3-[(2-methylsulfanylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole?
The InChIKey is AGYZAQQZFNZYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4S2/c1-17-14-18(2)21(16-31-25-13-9-7-11-23(25)29-27(31)33-5)19(3)20(17)15-30-24-12-8-6-10-22(24)28-26(30)32-4/h6-14H,15-16H2,1-5H3.
What are the key properties of 2-methylsulfanyl-1-[[2,4,6-trimethyl-3-[(2-methylsulfanylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole?
2-methylsulfanyl-1-[[2,4,6-trimethyl-3-[(2-methylsulfanylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole has a molecular weight of 472.68 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-[[2,4,6-trimethyl-3-[(2-methylsulfanylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole is sourced from PubChem (CID 102098034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).