[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]methyl 2-(methyldisulfanyl)ethyl carbonate

C19H19N3O4S2 — CID 139314602

IUPAC[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]methyl 2-(methyldisulfanyl)ethyl carbonate
SMILESCSSCCOC(=O)OCc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIInChI=1S/C19H19N3O4S2/c1-27-28-10-9-25-19(24)26-11-12-5-7-13(8-6-12)18-21-15-4-2-3-14(17(20)23)16(15)22-18/h2-8H,9-11H2,1H3,(H2,20,23)(H,21,22)
InChIKeyVABVUUJMRVWLFL-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.99
Rot. Bonds8

About [4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]methyl 2-(methyldisulfanyl)ethyl carbonate

[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]methyl 2-(methyldisulfanyl)ethyl carbonate (PubChem CID 139314602) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is [4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]methyl 2-(methyldisulfanyl)ethyl carbonate.

Molecular Properties

Compound Name[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]methyl 2-(methyldisulfanyl)ethyl carbonate
PubChem CID139314602
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]methyl 2-(methyldisulfanyl)ethyl carbonate
SMILESCSSCCOC(=O)OCc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIInChI=1S/C19H19N3O4S2/c1-27-28-10-9-25-19(24)26-11-12-5-7-13(8-6-12)18-21-15-4-2-3-14(17(20)23)16(15)22-18/h2-8H,9-11H2,1H3,(H2,20,23)(H,21,22)
InChIKeyVABVUUJMRVWLFL-UHFFFAOYSA-N
XLogP3.99
TPSA107.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]methyl 2-(methyldisulfanyl)ethyl carbonate?
The IUPAC name of [4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]methyl 2-(methyldisulfanyl)ethyl carbonate (CID 139314602) is [4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]methyl 2-(methyldisulfanyl)ethyl carbonate.
What is the SMILES notation for [4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]methyl 2-(methyldisulfanyl)ethyl carbonate?
The canonical SMILES for [4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]methyl 2-(methyldisulfanyl)ethyl carbonate is CSSCCOC(=O)OCc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1.
What is the InChIKey of [4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]methyl 2-(methyldisulfanyl)ethyl carbonate?
The InChIKey is VABVUUJMRVWLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-27-28-10-9-25-19(24)26-11-12-5-7-13(8-6-12)18-21-15-4-2-3-14(17(20)23)16(15)22-18/h2-8H,9-11H2,1H3,(H2,20,23)(H,21,22).
What are the key properties of [4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]methyl 2-(methyldisulfanyl)ethyl carbonate?
[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]methyl 2-(methyldisulfanyl)ethyl carbonate has a molecular weight of 417.51 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]methyl 2-(methyldisulfanyl)ethyl carbonate is sourced from PubChem (CID 139314602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).