methyl N-[1-(phosphonooxymethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate

C13H18N3O6PS — CID 24805408

IUPACmethyl N-[1-(phosphonooxymethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate
SMILESCCCSc1ccc2c(c1)nc(NC(=O)OC)n2COP(=O)(O)O
InChIInChI=1S/C13H18N3O6PS/c1-3-6-24-9-4-5-11-10(7-9)14-12(15-13(17)21-2)16(11)8-22-23(18,19)20/h4-5,7H,3,6,8H2,1-2H3,(H,14,15,17)(H2,18,19,20)
InChIKeyGMGMGJYRUXSJBO-UHFFFAOYSA-N
MW375.34 g/mol
LogP2.78
Rot. Bonds7

About methyl N-[1-(phosphonooxymethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate

methyl N-[1-(phosphonooxymethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate (PubChem CID 24805408) has the molecular formula C13H18N3O6PS and a molecular weight of 375.34 g/mol. Its IUPAC name is methyl N-[1-(phosphonooxymethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(phosphonooxymethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate
PubChem CID24805408
Molecular FormulaC13H18N3O6PS
Molecular Weight375.34 g/mol
Exact Mass375.07
IUPAC Namemethyl N-[1-(phosphonooxymethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate
SMILESCCCSc1ccc2c(c1)nc(NC(=O)OC)n2COP(=O)(O)O
InChIInChI=1S/C13H18N3O6PS/c1-3-6-24-9-4-5-11-10(7-9)14-12(15-13(17)21-2)16(11)8-22-23(18,19)20/h4-5,7H,3,6,8H2,1-2H3,(H,14,15,17)(H2,18,19,20)
InChIKeyGMGMGJYRUXSJBO-UHFFFAOYSA-N
XLogP2.78
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tetrasodium;methyl N-[5-phenylsulfanyl-1-(2-phosphonatoethyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-phosphonatoethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate
CID 162116884
sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 1-propan-2-yloxycarbonyloxyethyl phosphate;1-chloroethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate
CID 159409600
sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate;chloromethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate
CID 161402652
methyl N-[1-butanoyl-5-[4-(butanoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate
CID 11465208
sodium [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate
CID 159570397
N-(6-propylsulfanyl-1H-benzimidazol-2-yl)acetamide
CID 2729289
methyl N-[1-(methylcarbamoyl)-5-[4-(methylcarbamoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate
CID 11430282
N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]-4-methoxybenzamide
CID 134083587
1-chloro-2-(methoxycarbonylamino)benzimidazole-5-sulfonic acid;hydrochloride
CID 88721398
N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]ethyl]pyridine-2-carboxamide
CID 134083577
N-[1-(1-butyl-5-propylsulfanylbenzimidazol-2-yl)-2-phenylethyl]pyridine-2-carboxamide
CID 134083552
N-(1-ethyl-5-fluorobenzimidazol-2-yl)-2-propoxyacetamide
CID 75520441

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(phosphonooxymethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[1-(phosphonooxymethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate (CID 24805408) is methyl N-[1-(phosphonooxymethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-(phosphonooxymethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[1-(phosphonooxymethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate is CCCSc1ccc2c(c1)nc(NC(=O)OC)n2COP(=O)(O)O.
What is the InChIKey of methyl N-[1-(phosphonooxymethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate?
The InChIKey is GMGMGJYRUXSJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N3O6PS/c1-3-6-24-9-4-5-11-10(7-9)14-12(15-13(17)21-2)16(11)8-22-23(18,19)20/h4-5,7H,3,6,8H2,1-2H3,(H,14,15,17)(H2,18,19,20).
What are the key properties of methyl N-[1-(phosphonooxymethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate?
methyl N-[1-(phosphonooxymethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate has a molecular weight of 375.34 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(phosphonooxymethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate is sourced from PubChem (CID 24805408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).