methyl 4-amino-3-[methyl(thiolan-3-yl)amino]benzoate

C13H18N2O2S — CID 82784822

IUPACmethyl 4-amino-3-[methyl(thiolan-3-yl)amino]benzoate
SMILESCOC(=O)c1ccc(N)c(N(C)C2CCSC2)c1
InChIInChI=1S/C13H18N2O2S/c1-15(10-5-6-18-8-10)12-7-9(13(16)17-2)3-4-11(12)14/h3-4,7,10H,5-6,8,14H2,1-2H3
InChIKeyNQOXNOQGTDRQKI-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.00
Rot. Bonds3

About methyl 4-amino-3-[methyl(thiolan-3-yl)amino]benzoate

methyl 4-amino-3-[methyl(thiolan-3-yl)amino]benzoate (PubChem CID 82784822) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is methyl 4-amino-3-[methyl(thiolan-3-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[methyl(thiolan-3-yl)amino]benzoate
PubChem CID82784822
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Namemethyl 4-amino-3-[methyl(thiolan-3-yl)amino]benzoate
SMILESCOC(=O)c1ccc(N)c(N(C)C2CCSC2)c1
InChIInChI=1S/C13H18N2O2S/c1-15(10-5-6-18-8-10)12-7-9(13(16)17-2)3-4-11(12)14/h3-4,7,10H,5-6,8,14H2,1-2H3
InChIKeyNQOXNOQGTDRQKI-UHFFFAOYSA-N
XLogP2.00
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-amino-3-[methyl(thiolan-3-yl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-amino-3-[cycloheptyl(methyl)amino]benzoate
CID 82785545
methyl 4-amino-3-[methyl-(4-methylcyclohexyl)amino]benzoate
CID 82785655
4-bromo-2-N-methyl-2-N-(thiolan-3-yl)benzene-1,2-diamine
CID 65343311
methyl 4-amino-3-(dimethylamino)benzoate;hydrochloride
CID 75525893
methyl 4-amino-3-[cyclopropyl(2-methoxyethyl)amino]benzoate
CID 82785230
4-amino-N-(2-methoxyethyl)-3-methyl-N-(thiolan-3-yl)benzamide
CID 60945101
methyl 4-amino-3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoate
CID 82785492
methyl 4-amino-3-[cyclopropylmethyl(ethyl)amino]benzoate
CID 82796178
4-amino-3-fluoro-N-methyl-N-(thiolan-3-yl)benzamide
CID 62679843
methyl 4-amino-3-[cyclopropyl(3-methylbutyl)amino]benzoate
CID 82785994
methyl 4-amino-3-[3-methoxypropyl(methyl)amino]benzoate
CID 82795630
ethyl 4-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]benzoate
CID 82777787

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[methyl(thiolan-3-yl)amino]benzoate?
The IUPAC name of methyl 4-amino-3-[methyl(thiolan-3-yl)amino]benzoate (CID 82784822) is methyl 4-amino-3-[methyl(thiolan-3-yl)amino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[methyl(thiolan-3-yl)amino]benzoate?
The canonical SMILES for methyl 4-amino-3-[methyl(thiolan-3-yl)amino]benzoate is COC(=O)c1ccc(N)c(N(C)C2CCSC2)c1.
What is the InChIKey of methyl 4-amino-3-[methyl(thiolan-3-yl)amino]benzoate?
The InChIKey is NQOXNOQGTDRQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-15(10-5-6-18-8-10)12-7-9(13(16)17-2)3-4-11(12)14/h3-4,7,10H,5-6,8,14H2,1-2H3.
What are the key properties of methyl 4-amino-3-[methyl(thiolan-3-yl)amino]benzoate?
methyl 4-amino-3-[methyl(thiolan-3-yl)amino]benzoate has a molecular weight of 266.37 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[methyl(thiolan-3-yl)amino]benzoate is sourced from PubChem (CID 82784822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).