N-methyl-N-[6-(2-methylpropylsulfinyl)-1H-benzimidazol-2-yl]carbamate

C13H16N3O3S- — CID 71432013

IUPACN-methyl-N-[6-(2-methylpropylsulfinyl)-1H-benzimidazol-2-yl]carbamate
SMILESCC(C)CS(=O)c1ccc2nc(N(C)C(=O)[O-])[nH]c2c1
InChIInChI=1S/C13H17N3O3S/c1-8(2)7-20(19)9-4-5-10-11(6-9)15-12(14-10)16(3)13(17)18/h4-6,8H,7H2,1-3H3,(H,14,15)(H,17,18)/p-1
InChIKeyISMLLAVEQNUTOR-UHFFFAOYSA-M
MW294.36 g/mol
LogP1.11
Rot. Bonds4

About N-methyl-N-[6-(2-methylpropylsulfinyl)-1H-benzimidazol-2-yl]carbamate

N-methyl-N-[6-(2-methylpropylsulfinyl)-1H-benzimidazol-2-yl]carbamate (PubChem CID 71432013) has the molecular formula C13H16N3O3S- and a molecular weight of 294.36 g/mol. Its IUPAC name is N-methyl-N-[6-(2-methylpropylsulfinyl)-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound NameN-methyl-N-[6-(2-methylpropylsulfinyl)-1H-benzimidazol-2-yl]carbamate
PubChem CID71432013
Molecular FormulaC13H16N3O3S-
Molecular Weight294.36 g/mol
Exact Mass294.09
IUPAC NameN-methyl-N-[6-(2-methylpropylsulfinyl)-1H-benzimidazol-2-yl]carbamate
SMILESCC(C)CS(=O)c1ccc2nc(N(C)C(=O)[O-])[nH]c2c1
InChIInChI=1S/C13H17N3O3S/c1-8(2)7-20(19)9-4-5-10-11(6-9)15-12(14-10)16(3)13(17)18/h4-6,8H,7H2,1-3H3,(H,14,15)(H,17,18)/p-1
InChIKeyISMLLAVEQNUTOR-UHFFFAOYSA-M
XLogP1.11
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[6-(2-methylpropylsulfinyl)-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of N-methyl-N-[6-(2-methylpropylsulfinyl)-1H-benzimidazol-2-yl]carbamate (CID 71432013) is N-methyl-N-[6-(2-methylpropylsulfinyl)-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for N-methyl-N-[6-(2-methylpropylsulfinyl)-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for N-methyl-N-[6-(2-methylpropylsulfinyl)-1H-benzimidazol-2-yl]carbamate is CC(C)CS(=O)c1ccc2nc(N(C)C(=O)[O-])[nH]c2c1.
What is the InChIKey of N-methyl-N-[6-(2-methylpropylsulfinyl)-1H-benzimidazol-2-yl]carbamate?
The InChIKey is ISMLLAVEQNUTOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17N3O3S/c1-8(2)7-20(19)9-4-5-10-11(6-9)15-12(14-10)16(3)13(17)18/h4-6,8H,7H2,1-3H3,(H,14,15)(H,17,18)/p-1.
What are the key properties of N-methyl-N-[6-(2-methylpropylsulfinyl)-1H-benzimidazol-2-yl]carbamate?
N-methyl-N-[6-(2-methylpropylsulfinyl)-1H-benzimidazol-2-yl]carbamate has a molecular weight of 294.36 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[6-(2-methylpropylsulfinyl)-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 71432013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).