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

methyl N-[6-butyl-5-[[6-butyl-2-(methoxycarbonylamino)-1H-benzimidazol-5-yl]disulfanyl]-1H-benzimidazol-2-yl]carbamate
CID 13093625
N-(6-propylsulfanyl-1H-benzimidazol-2-yl)acetamide
CID 2729289
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
propyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 10267712
methyl N-(6-hexylsulfonyl-1H-benzimidazol-2-yl)carbamate
CID 70630653
methyl N-(6-octylsulfonyl-1H-benzimidazol-2-yl)carbamate
CID 71323488
methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
CID 23190345
methyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 11221181
methyl N-[6-(2-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 70629928
2-amino-4-methylsulfanyl-N-(6-propylsulfanyl-1H-benzimidazol-2-yl)butanamide
CID 165389323
methyl N-(5,7,7-trimethyl-6-oxo-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate
CID 59300986
methyl N-[6-(4-acetamidophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 13484916

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).