(2,4-dimethyl-5-sulfanylphenyl)methyl-methylcarbamic acid

C11H15NO2S — CID 172787778

IUPAC(2,4-dimethyl-5-sulfanylphenyl)methyl-methylcarbamic acid
SMILESCc1cc(C)c(CN(C)C(=O)O)cc1S
InChIInChI=1S/C11H15NO2S/c1-7-4-8(2)10(15)5-9(7)6-12(3)11(13)14/h4-5,15H,6H2,1-3H3,(H,13,14)
InChIKeyPDFLFMVCHFENFM-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.70
Rot. Bonds2

About (2,4-dimethyl-5-sulfanylphenyl)methyl-methylcarbamic acid

(2,4-dimethyl-5-sulfanylphenyl)methyl-methylcarbamic acid (PubChem CID 172787778) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is (2,4-dimethyl-5-sulfanylphenyl)methyl-methylcarbamic acid.

Molecular Properties

Compound Name(2,4-dimethyl-5-sulfanylphenyl)methyl-methylcarbamic acid
PubChem CID172787778
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name(2,4-dimethyl-5-sulfanylphenyl)methyl-methylcarbamic acid
SMILESCc1cc(C)c(CN(C)C(=O)O)cc1S
InChIInChI=1S/C11H15NO2S/c1-7-4-8(2)10(15)5-9(7)6-12(3)11(13)14/h4-5,15H,6H2,1-3H3,(H,13,14)
InChIKeyPDFLFMVCHFENFM-UHFFFAOYSA-N
XLogP2.70
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid
CID 115171057
N-methyl-3-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide
CID 115167953
4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]-4-oxobutanoic acid
CID 115163709
4-hydroxy-N-methyl-N-[(2,4,5-trimethylphenyl)methyl]butanamide
CID 115163051
(2-methoxy-5-methylphenyl)methyl-methylcarbamic acid
CID 115170937
3-amino-N,2-dimethyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide
CID 115153746
2-amino-3-hydroxy-N-methyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide
CID 115179983
2-(2-cyano-4-methyl-5-sulfanylphenyl)acetic acid
CID 118995037
2-(2,4-dimethylphenyl)ethyl-methylcarbamic acid
CID 115171227
4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanoic acid
CID 114078387
(2-fluorophenyl)methyl-methylcarbamic acid
CID 115171049
3-amino-N-methyl-N-[(2,4,5-trimethylphenyl)methyl]cyclobutane-1-carboxamide
CID 115161611

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-5-sulfanylphenyl)methyl-methylcarbamic acid?
The IUPAC name of (2,4-dimethyl-5-sulfanylphenyl)methyl-methylcarbamic acid (CID 172787778) is (2,4-dimethyl-5-sulfanylphenyl)methyl-methylcarbamic acid.
What is the SMILES notation for (2,4-dimethyl-5-sulfanylphenyl)methyl-methylcarbamic acid?
The canonical SMILES for (2,4-dimethyl-5-sulfanylphenyl)methyl-methylcarbamic acid is Cc1cc(C)c(CN(C)C(=O)O)cc1S.
What is the InChIKey of (2,4-dimethyl-5-sulfanylphenyl)methyl-methylcarbamic acid?
The InChIKey is PDFLFMVCHFENFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-7-4-8(2)10(15)5-9(7)6-12(3)11(13)14/h4-5,15H,6H2,1-3H3,(H,13,14).
What are the key properties of (2,4-dimethyl-5-sulfanylphenyl)methyl-methylcarbamic acid?
(2,4-dimethyl-5-sulfanylphenyl)methyl-methylcarbamic acid has a molecular weight of 225.31 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-5-sulfanylphenyl)methyl-methylcarbamic acid is sourced from PubChem (CID 172787778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).