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

C16H15N3O2S — CID 70629928

IUPACmethyl N-[6-(2-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Sc3ccccc3C)cc2[nH]1
InChIInChI=1S/C16H15N3O2S/c1-10-5-3-4-6-14(10)22-11-7-8-12-13(9-11)18-15(17-12)19-16(20)21-2/h3-9H,1-2H3,(H2,17,18,19,20)
InChIKeyAADGZDGWZHYYOI-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.20
Rot. Bonds3

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

methyl N-[6-(2-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate (PubChem CID 70629928) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl N-[6-(2-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-(2-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
PubChem CID70629928
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Namemethyl N-[6-(2-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Sc3ccccc3C)cc2[nH]1
InChIInChI=1S/C16H15N3O2S/c1-10-5-3-4-6-14(10)22-11-7-8-12-13(9-11)18-15(17-12)19-16(20)21-2/h3-9H,1-2H3,(H2,17,18,19,20)
InChIKeyAADGZDGWZHYYOI-UHFFFAOYSA-N
XLogP4.20
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(4-acetamidophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 13484916
methyl N-[6-(3-thiocyanatophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 88846458
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
methyl N-[6-[4-(pyridine-3-carbonylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 11750480
methyl N-[6-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 169210882
methyl N-[6-[4-(4-ethylpiperazin-1-yl)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 163265329
2-methoxy-2-oxoacetic acid;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate
CID 138679261
[6-[4-(phenylcarbamoylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
CID 22022416
(2-chloro-6-methylphenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347988
methyl N-(1H-benzimidazol-2-yl)carbamate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 53463240

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-(2-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-(2-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate (CID 70629928) is methyl N-[6-(2-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-(2-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-(2-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(Sc3ccccc3C)cc2[nH]1.
What is the InChIKey of methyl N-[6-(2-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate?
The InChIKey is AADGZDGWZHYYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-10-5-3-4-6-14(10)22-11-7-8-12-13(9-11)18-15(17-12)19-16(20)21-2/h3-9H,1-2H3,(H2,17,18,19,20).
What are the key properties of methyl N-[6-(2-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-(2-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 313.38 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-(2-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 70629928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).