ethyl 2-(2-carbamothioyl-6-methylanilino)propanoate

C13H18N2O2S — CID 107108016

IUPACethyl 2-(2-carbamothioyl-6-methylanilino)propanoate
SMILESCCOC(=O)C(C)Nc1c(C)cccc1C(N)=S
InChIInChI=1S/C13H18N2O2S/c1-4-17-13(16)9(3)15-11-8(2)6-5-7-10(11)12(14)18/h5-7,9,15H,4H2,1-3H3,(H2,14,18)
InChIKeyNYDJGWFPJRJMHD-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.99
Rot. Bonds5

About ethyl 2-(2-carbamothioyl-6-methylanilino)propanoate

ethyl 2-(2-carbamothioyl-6-methylanilino)propanoate (PubChem CID 107108016) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is ethyl 2-(2-carbamothioyl-6-methylanilino)propanoate.

Molecular Properties

Compound Nameethyl 2-(2-carbamothioyl-6-methylanilino)propanoate
PubChem CID107108016
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Nameethyl 2-(2-carbamothioyl-6-methylanilino)propanoate
SMILESCCOC(=O)C(C)Nc1c(C)cccc1C(N)=S
InChIInChI=1S/C13H18N2O2S/c1-4-17-13(16)9(3)15-11-8(2)6-5-7-10(11)12(14)18/h5-7,9,15H,4H2,1-3H3,(H2,14,18)
InChIKeyNYDJGWFPJRJMHD-UHFFFAOYSA-N
XLogP1.99
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-carbamothioyl-6-methylanilino)-N-(2-methoxyethyl)propanamide
CID 107108545
2-(2-carbamothioyl-6-methylanilino)-N-propan-2-ylacetamide
CID 107107885
ethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate
CID 107934699
2-(2-carbamothioyl-6-methylanilino)-N-methylacetamide
CID 107107850
butyl 2-(2-ethyl-6-methylanilino)propanoate
CID 20574885
ethyl 2-[(6-carbamothioyl-2-pyridinyl)amino]propanoate
CID 64589637
(2S)-2-(2,6-dimethylanilino)propanamide
CID 89462597
3-methyl-2-(methylamino)benzenecarbothioamide
CID 107107657
2-(dicyclopropylmethylamino)-3-methylbenzenecarbothioamide
CID 107108014
2,2,2-trichloroethyl (2S)-2-(2,6-dimethylanilino)propanoate
CID 54313943
3-methyl-2-(3-methylbutylamino)benzenecarbothioamide
CID 107107719
2-(2-carbamothioyl-6-methylanilino)-N-(2-methylpropyl)acetamide
CID 107108536

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-carbamothioyl-6-methylanilino)propanoate?
The IUPAC name of ethyl 2-(2-carbamothioyl-6-methylanilino)propanoate (CID 107108016) is ethyl 2-(2-carbamothioyl-6-methylanilino)propanoate.
What is the SMILES notation for ethyl 2-(2-carbamothioyl-6-methylanilino)propanoate?
The canonical SMILES for ethyl 2-(2-carbamothioyl-6-methylanilino)propanoate is CCOC(=O)C(C)Nc1c(C)cccc1C(N)=S.
What is the InChIKey of ethyl 2-(2-carbamothioyl-6-methylanilino)propanoate?
The InChIKey is NYDJGWFPJRJMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-4-17-13(16)9(3)15-11-8(2)6-5-7-10(11)12(14)18/h5-7,9,15H,4H2,1-3H3,(H2,14,18).
What are the key properties of ethyl 2-(2-carbamothioyl-6-methylanilino)propanoate?
ethyl 2-(2-carbamothioyl-6-methylanilino)propanoate has a molecular weight of 266.37 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-carbamothioyl-6-methylanilino)propanoate is sourced from PubChem (CID 107108016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).