4-methylbenzenesulfonate;methyl N-(6-propylsulfanyl-1H-benzimidazol-3-ium-2-yl)carbamate

C19H23N3O5S2 — CID 139205062

IUPAC4-methylbenzenesulfonate;methyl N-(6-propylsulfanyl-1H-benzimidazol-3-ium-2-yl)carbamate
SMILESCCCSc1ccc2[nH+]c(NC(=O)OC)[nH]c2c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C12H15N3O2S.C7H8O3S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16);2-5H,1H3,(H,8,9,10)
InChIKeyPFBIXQAWGQSUNV-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.56
Rot. Bonds5

About 4-methylbenzenesulfonate;methyl N-(6-propylsulfanyl-1H-benzimidazol-3-ium-2-yl)carbamate

4-methylbenzenesulfonate;methyl N-(6-propylsulfanyl-1H-benzimidazol-3-ium-2-yl)carbamate (PubChem CID 139205062) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;methyl N-(6-propylsulfanyl-1H-benzimidazol-3-ium-2-yl)carbamate.

Molecular Properties

Compound Name4-methylbenzenesulfonate;methyl N-(6-propylsulfanyl-1H-benzimidazol-3-ium-2-yl)carbamate
PubChem CID139205062
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC Name4-methylbenzenesulfonate;methyl N-(6-propylsulfanyl-1H-benzimidazol-3-ium-2-yl)carbamate
SMILESCCCSc1ccc2[nH+]c(NC(=O)OC)[nH]c2c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C12H15N3O2S.C7H8O3S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16);2-5H,1H3,(H,8,9,10)
InChIKeyPFBIXQAWGQSUNV-UHFFFAOYSA-N
XLogP3.56
TPSA125.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;methyl N-(6-propylsulfanyl-1H-benzimidazol-3-ium-2-yl)carbamate?
The IUPAC name of 4-methylbenzenesulfonate;methyl N-(6-propylsulfanyl-1H-benzimidazol-3-ium-2-yl)carbamate (CID 139205062) is 4-methylbenzenesulfonate;methyl N-(6-propylsulfanyl-1H-benzimidazol-3-ium-2-yl)carbamate.
What is the SMILES notation for 4-methylbenzenesulfonate;methyl N-(6-propylsulfanyl-1H-benzimidazol-3-ium-2-yl)carbamate?
The canonical SMILES for 4-methylbenzenesulfonate;methyl N-(6-propylsulfanyl-1H-benzimidazol-3-ium-2-yl)carbamate is CCCSc1ccc2[nH+]c(NC(=O)OC)[nH]c2c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;methyl N-(6-propylsulfanyl-1H-benzimidazol-3-ium-2-yl)carbamate?
The InChIKey is PFBIXQAWGQSUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S.C7H8O3S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16);2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonate;methyl N-(6-propylsulfanyl-1H-benzimidazol-3-ium-2-yl)carbamate?
4-methylbenzenesulfonate;methyl N-(6-propylsulfanyl-1H-benzimidazol-3-ium-2-yl)carbamate has a molecular weight of 437.54 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;methyl N-(6-propylsulfanyl-1H-benzimidazol-3-ium-2-yl)carbamate is sourced from PubChem (CID 139205062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).