methyl-[6-(3-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamic acid

C16H15N3O2S — CID 54526417

IUPACmethyl-[6-(3-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamic acid
SMILESCc1cccc(Sc2ccc3nc(N(C)C(=O)O)[nH]c3c2)c1
InChIInChI=1S/C16H15N3O2S/c1-10-4-3-5-11(8-10)22-12-6-7-13-14(9-12)18-15(17-13)19(2)16(20)21/h3-9H,1-2H3,(H,17,18)(H,20,21)
InChIKeyYTKSIWJVIQJMJV-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.14
Rot. Bonds3

About methyl-[6-(3-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamic acid

methyl-[6-(3-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 54526417) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl-[6-(3-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Namemethyl-[6-(3-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamic acid
PubChem CID54526417
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Namemethyl-[6-(3-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamic acid
SMILESCc1cccc(Sc2ccc3nc(N(C)C(=O)O)[nH]c3c2)c1
InChIInChI=1S/C16H15N3O2S/c1-10-4-3-5-11(8-10)22-12-6-7-13-14(9-12)18-15(17-13)19(2)16(20)21/h3-9H,1-2H3,(H,17,18)(H,20,21)
InChIKeyYTKSIWJVIQJMJV-UHFFFAOYSA-N
XLogP4.14
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl-[6-(3-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of methyl-[6-(3-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamic acid (CID 54526417) is methyl-[6-(3-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for methyl-[6-(3-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for methyl-[6-(3-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamic acid is Cc1cccc(Sc2ccc3nc(N(C)C(=O)O)[nH]c3c2)c1.
What is the InChIKey of methyl-[6-(3-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is YTKSIWJVIQJMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-10-4-3-5-11(8-10)22-12-6-7-13-14(9-12)18-15(17-13)19(2)16(20)21/h3-9H,1-2H3,(H,17,18)(H,20,21).
What are the key properties of methyl-[6-(3-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamic acid?
methyl-[6-(3-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 313.38 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[6-(3-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 54526417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).