[3-methyl-5-(5-methylthiophen-2-yl)phenyl]carbamic acid

C13H13NO2S — CID 138557945

IUPAC[3-methyl-5-(5-methylthiophen-2-yl)phenyl]carbamic acid
SMILESCc1cc(NC(=O)O)cc(-c2ccc(C)s2)c1
InChIInChI=1S/C13H13NO2S/c1-8-5-10(12-4-3-9(2)17-12)7-11(6-8)14-13(15)16/h3-7,14H,1-2H3,(H,15,16)
InChIKeyWCJLJRKWADKBHC-UHFFFAOYSA-N
MW247.32 g/mol
LogP4.12
Rot. Bonds2

About [3-methyl-5-(5-methylthiophen-2-yl)phenyl]carbamic acid

[3-methyl-5-(5-methylthiophen-2-yl)phenyl]carbamic acid (PubChem CID 138557945) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is [3-methyl-5-(5-methylthiophen-2-yl)phenyl]carbamic acid.

Molecular Properties

Compound Name[3-methyl-5-(5-methylthiophen-2-yl)phenyl]carbamic acid
PubChem CID138557945
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name[3-methyl-5-(5-methylthiophen-2-yl)phenyl]carbamic acid
SMILESCc1cc(NC(=O)O)cc(-c2ccc(C)s2)c1
InChIInChI=1S/C13H13NO2S/c1-8-5-10(12-4-3-9(2)17-12)7-11(6-8)14-13(15)16/h3-7,14H,1-2H3,(H,15,16)
InChIKeyWCJLJRKWADKBHC-UHFFFAOYSA-N
XLogP4.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(5-methylthiophen-2-yl)phenyl]carbamic acid?
The IUPAC name of [3-methyl-5-(5-methylthiophen-2-yl)phenyl]carbamic acid (CID 138557945) is [3-methyl-5-(5-methylthiophen-2-yl)phenyl]carbamic acid.
What is the SMILES notation for [3-methyl-5-(5-methylthiophen-2-yl)phenyl]carbamic acid?
The canonical SMILES for [3-methyl-5-(5-methylthiophen-2-yl)phenyl]carbamic acid is Cc1cc(NC(=O)O)cc(-c2ccc(C)s2)c1.
What is the InChIKey of [3-methyl-5-(5-methylthiophen-2-yl)phenyl]carbamic acid?
The InChIKey is WCJLJRKWADKBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-8-5-10(12-4-3-9(2)17-12)7-11(6-8)14-13(15)16/h3-7,14H,1-2H3,(H,15,16).
What are the key properties of [3-methyl-5-(5-methylthiophen-2-yl)phenyl]carbamic acid?
[3-methyl-5-(5-methylthiophen-2-yl)phenyl]carbamic acid has a molecular weight of 247.32 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(5-methylthiophen-2-yl)phenyl]carbamic acid is sourced from PubChem (CID 138557945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).