2-[2-[2-(methylaminomethyl)anilino]-2-oxoethyl]sulfanylacetic acid

C12H16N2O3S — CID 104569724

IUPAC2-[2-[2-(methylaminomethyl)anilino]-2-oxoethyl]sulfanylacetic acid
SMILESCNCc1ccccc1NC(=O)CSCC(=O)O
InChIInChI=1S/C12H16N2O3S/c1-13-6-9-4-2-3-5-10(9)14-11(15)7-18-8-12(16)17/h2-5,13H,6-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyPTUHKBVIWAXVJC-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.16
Rot. Bonds7

About 2-[2-[2-(methylaminomethyl)anilino]-2-oxoethyl]sulfanylacetic acid

2-[2-[2-(methylaminomethyl)anilino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569724) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-[2-[2-(methylaminomethyl)anilino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2-(methylaminomethyl)anilino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569724
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-[2-[2-(methylaminomethyl)anilino]-2-oxoethyl]sulfanylacetic acid
SMILESCNCc1ccccc1NC(=O)CSCC(=O)O
InChIInChI=1S/C12H16N2O3S/c1-13-6-9-4-2-3-5-10(9)14-11(15)7-18-8-12(16)17/h2-5,13H,6-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyPTUHKBVIWAXVJC-UHFFFAOYSA-N
XLogP1.16
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(methylaminomethyl)phenyl]-2-methylsulfanylacetamide
CID 43600953
N-[2-(methylaminomethyl)phenyl]-2-phenylacetamide
CID 43601028
5-[2-(methylaminomethyl)anilino]-5-oxopentanoic acid
CID 61404005
4,4,4-trifluoro-N-[2-(methylaminomethyl)phenyl]butanamide;hydrochloride
CID 119437962
2-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 864327
2-[2-[(2-butylsulfanylacetyl)amino]phenyl]acetic acid
CID 62535151
2-[2-[[2-(3-methylbutylsulfanyl)acetyl]amino]phenyl]acetic acid
CID 119218364
2-[2-(2-bromo-3-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104570226
2-[2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid
CID 119218457
2-[2-[(2-tert-butylsulfanylacetyl)amino]phenyl]acetic acid
CID 62536483
N-[2-(ethylaminomethyl)phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 119440673
2-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104570178

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(methylaminomethyl)anilino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2-(methylaminomethyl)anilino]-2-oxoethyl]sulfanylacetic acid (CID 104569724) is 2-[2-[2-(methylaminomethyl)anilino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2-(methylaminomethyl)anilino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2-(methylaminomethyl)anilino]-2-oxoethyl]sulfanylacetic acid is CNCc1ccccc1NC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[2-(methylaminomethyl)anilino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is PTUHKBVIWAXVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-13-6-9-4-2-3-5-10(9)14-11(15)7-18-8-12(16)17/h2-5,13H,6-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-[2-(methylaminomethyl)anilino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2-(methylaminomethyl)anilino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 268.34 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(methylaminomethyl)anilino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).