methyl N-[5,6-bis(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate

C15H21N3O2S2 — CID 10065812

IUPACmethyl N-[5,6-bis(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate
SMILESCCCSc1cc2nc(NC(=O)OC)[nH]c2cc1SCCC
InChIInChI=1S/C15H21N3O2S2/c1-4-6-21-12-8-10-11(9-13(12)22-7-5-2)17-14(16-10)18-15(19)20-3/h8-9H,4-7H2,1-3H3,(H2,16,17,18,19)
InChIKeyAVFIKKRKKLANRS-UHFFFAOYSA-N
MW339.49 g/mol
LogP4.75
Rot. Bonds7

About methyl N-[5,6-bis(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate

methyl N-[5,6-bis(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate (PubChem CID 10065812) has the molecular formula C15H21N3O2S2 and a molecular weight of 339.49 g/mol. Its IUPAC name is methyl N-[5,6-bis(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5,6-bis(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate
PubChem CID10065812
Molecular FormulaC15H21N3O2S2
Molecular Weight339.49 g/mol
Exact Mass339.11
IUPAC Namemethyl N-[5,6-bis(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate
SMILESCCCSc1cc2nc(NC(=O)OC)[nH]c2cc1SCCC
InChIInChI=1S/C15H21N3O2S2/c1-4-6-21-12-8-10-11(9-13(12)22-7-5-2)17-14(16-10)18-15(19)20-3/h8-9H,4-7H2,1-3H3,(H2,16,17,18,19)
InChIKeyAVFIKKRKKLANRS-UHFFFAOYSA-N
XLogP4.75
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Albendazole
CID 2082
Fenbendazole
CID 3334
Oxfendazole
CID 40854
Carbendazim
CID 25429
Albendazole Oxide
CID 83969
Albendazole sulfone
CID 53174
Denibulin
CID 11661758
Methiazole
CID 6604471
Oxfendazole sulfone
CID 162136
Albendazole-2-aminosulfone
CID 88125
Albendazole amine
CID 134030
Dribendazole
CID 170311

Frequently Asked Questions

What is the IUPAC name of methyl N-[5,6-bis(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[5,6-bis(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate (CID 10065812) is methyl N-[5,6-bis(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[5,6-bis(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[5,6-bis(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate is CCCSc1cc2nc(NC(=O)OC)[nH]c2cc1SCCC.
What is the InChIKey of methyl N-[5,6-bis(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate?
The InChIKey is AVFIKKRKKLANRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S2/c1-4-6-21-12-8-10-11(9-13(12)22-7-5-2)17-14(16-10)18-15(19)20-3/h8-9H,4-7H2,1-3H3,(H2,16,17,18,19).
What are the key properties of methyl N-[5,6-bis(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate?
methyl N-[5,6-bis(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate has a molecular weight of 339.49 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5,6-bis(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 10065812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).