methyl 3-(2-amino-4-methoxycarbothioylphenyl)propanoate

C12H15NO3S — CID 87938016

IUPACmethyl 3-(2-amino-4-methoxycarbothioylphenyl)propanoate
SMILESCOC(=O)CCc1ccc(C(=S)OC)cc1N
InChIInChI=1S/C12H15NO3S/c1-15-11(14)6-5-8-3-4-9(7-10(8)13)12(17)16-2/h3-4,7H,5-6,13H2,1-2H3
InChIKeyKMBMAEKGVXLJIZ-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.70
Rot. Bonds4

About methyl 3-(2-amino-4-methoxycarbothioylphenyl)propanoate

methyl 3-(2-amino-4-methoxycarbothioylphenyl)propanoate (PubChem CID 87938016) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl 3-(2-amino-4-methoxycarbothioylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-4-methoxycarbothioylphenyl)propanoate
PubChem CID87938016
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Namemethyl 3-(2-amino-4-methoxycarbothioylphenyl)propanoate
SMILESCOC(=O)CCc1ccc(C(=S)OC)cc1N
InChIInChI=1S/C12H15NO3S/c1-15-11(14)6-5-8-3-4-9(7-10(8)13)12(17)16-2/h3-4,7H,5-6,13H2,1-2H3
InChIKeyKMBMAEKGVXLJIZ-UHFFFAOYSA-N
XLogP1.70
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-amino-2-methylphenyl)propanoate
CID 54187007
methyl 3-(3,4-diaminophenyl)propanoate
CID 122514005
methyl 3-(2-amino-3-ethylphenyl)propanoate
CID 138486943
propyl 3-amino-4-propylbenzoate
CID 175274272
methyl 3-[2-amino-4-(ethylcarbamoyl)anilino]propanoate
CID 82999985
methyl 3-(2-ethyl-4-hydroxyphenyl)propanoate
CID 69115976
methyl 4-amino-2-(3-methoxy-3-oxopropyl)benzoate
CID 134648398
methyl 3-(3-amino-4-chloro-2-methylphenyl)propanoate
CID 58288449
ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate
CID 134645333
methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate
CID 43665854
methyl 3-(4-bromo-2-hydroxyphenyl)propanoate
CID 154733783
methyl 3-(4-chloro-2-fluorophenyl)propanoate
CID 91755213

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-4-methoxycarbothioylphenyl)propanoate?
The IUPAC name of methyl 3-(2-amino-4-methoxycarbothioylphenyl)propanoate (CID 87938016) is methyl 3-(2-amino-4-methoxycarbothioylphenyl)propanoate.
What is the SMILES notation for methyl 3-(2-amino-4-methoxycarbothioylphenyl)propanoate?
The canonical SMILES for methyl 3-(2-amino-4-methoxycarbothioylphenyl)propanoate is COC(=O)CCc1ccc(C(=S)OC)cc1N.
What is the InChIKey of methyl 3-(2-amino-4-methoxycarbothioylphenyl)propanoate?
The InChIKey is KMBMAEKGVXLJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-15-11(14)6-5-8-3-4-9(7-10(8)13)12(17)16-2/h3-4,7H,5-6,13H2,1-2H3.
What are the key properties of methyl 3-(2-amino-4-methoxycarbothioylphenyl)propanoate?
methyl 3-(2-amino-4-methoxycarbothioylphenyl)propanoate has a molecular weight of 253.32 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-4-methoxycarbothioylphenyl)propanoate is sourced from PubChem (CID 87938016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).