1-S,4-S-bis(5,6-dimethyl-1H-benzimidazol-2-yl) butanebis(thioate)

C22H22N4O2S2 — CID 88663314

IUPAC1-S,4-S-bis(5,6-dimethyl-1H-benzimidazol-2-yl) butanebis(thioate)
SMILESCc1cc2nc(SC(=O)CCC(=O)Sc3nc4cc(C)c(C)cc4[nH]3)[nH]c2cc1C
InChIInChI=1S/C22H22N4O2S2/c1-11-7-15-16(8-12(11)2)24-21(23-15)29-19(27)5-6-20(28)30-22-25-17-9-13(3)14(4)10-18(17)26-22/h7-10H,5-6H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyXHRYQCZIFRXIQF-UHFFFAOYSA-N
MW438.58 g/mol
LogP5.39
Rot. Bonds5

About 1-S,4-S-bis(5,6-dimethyl-1H-benzimidazol-2-yl) butanebis(thioate)

1-S,4-S-bis(5,6-dimethyl-1H-benzimidazol-2-yl) butanebis(thioate) (PubChem CID 88663314) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 1-S,4-S-bis(5,6-dimethyl-1H-benzimidazol-2-yl) butanebis(thioate).

Molecular Properties

Compound Name1-S,4-S-bis(5,6-dimethyl-1H-benzimidazol-2-yl) butanebis(thioate)
PubChem CID88663314
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC Name1-S,4-S-bis(5,6-dimethyl-1H-benzimidazol-2-yl) butanebis(thioate)
SMILESCc1cc2nc(SC(=O)CCC(=O)Sc3nc4cc(C)c(C)cc4[nH]3)[nH]c2cc1C
InChIInChI=1S/C22H22N4O2S2/c1-11-7-15-16(8-12(11)2)24-21(23-15)29-19(27)5-6-20(28)30-22-25-17-9-13(3)14(4)10-18(17)26-22/h7-10H,5-6H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyXHRYQCZIFRXIQF-UHFFFAOYSA-N
XLogP5.39
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-S,4-S-bis(5,6-dimethyl-1H-benzimidazol-2-yl) butanebis(thioate)?
The IUPAC name of 1-S,4-S-bis(5,6-dimethyl-1H-benzimidazol-2-yl) butanebis(thioate) (CID 88663314) is 1-S,4-S-bis(5,6-dimethyl-1H-benzimidazol-2-yl) butanebis(thioate).
What is the SMILES notation for 1-S,4-S-bis(5,6-dimethyl-1H-benzimidazol-2-yl) butanebis(thioate)?
The canonical SMILES for 1-S,4-S-bis(5,6-dimethyl-1H-benzimidazol-2-yl) butanebis(thioate) is Cc1cc2nc(SC(=O)CCC(=O)Sc3nc4cc(C)c(C)cc4[nH]3)[nH]c2cc1C.
What is the InChIKey of 1-S,4-S-bis(5,6-dimethyl-1H-benzimidazol-2-yl) butanebis(thioate)?
The InChIKey is XHRYQCZIFRXIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-11-7-15-16(8-12(11)2)24-21(23-15)29-19(27)5-6-20(28)30-22-25-17-9-13(3)14(4)10-18(17)26-22/h7-10H,5-6H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 1-S,4-S-bis(5,6-dimethyl-1H-benzimidazol-2-yl) butanebis(thioate)?
1-S,4-S-bis(5,6-dimethyl-1H-benzimidazol-2-yl) butanebis(thioate) has a molecular weight of 438.58 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S,4-S-bis(5,6-dimethyl-1H-benzimidazol-2-yl) butanebis(thioate) is sourced from PubChem (CID 88663314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).