ethyl 2-(2-carbamothioyl-4-methyl-N-propylanilino)acetate

C15H22N2O2S — CID 107928791

IUPACethyl 2-(2-carbamothioyl-4-methyl-N-propylanilino)acetate
SMILESCCCN(CC(=O)OCC)c1ccc(C)cc1C(N)=S
InChIInChI=1S/C15H22N2O2S/c1-4-8-17(10-14(18)19-5-2)13-7-6-11(3)9-12(13)15(16)20/h6-7,9H,4-5,8,10H2,1-3H3,(H2,16,20)
InChIKeyLGLQWAQWKCVEQD-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.41
Rot. Bonds7

About ethyl 2-(2-carbamothioyl-4-methyl-N-propylanilino)acetate

ethyl 2-(2-carbamothioyl-4-methyl-N-propylanilino)acetate (PubChem CID 107928791) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is ethyl 2-(2-carbamothioyl-4-methyl-N-propylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(2-carbamothioyl-4-methyl-N-propylanilino)acetate
PubChem CID107928791
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Nameethyl 2-(2-carbamothioyl-4-methyl-N-propylanilino)acetate
SMILESCCCN(CC(=O)OCC)c1ccc(C)cc1C(N)=S
InChIInChI=1S/C15H22N2O2S/c1-4-8-17(10-14(18)19-5-2)13-7-6-11(3)9-12(13)15(16)20/h6-7,9H,4-5,8,10H2,1-3H3,(H2,16,20)
InChIKeyLGLQWAQWKCVEQD-UHFFFAOYSA-N
XLogP2.41
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-carbamothioyl-6-methyl-N-propylanilino)acetate
CID 107108105
ethyl 2-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate
CID 115368159
ethyl 2-(4-methyl-2-nitro-N-propylanilino)acetate
CID 62006841
2-(2-carbamothioyl-N,4-dimethylanilino)-N,N-diethylacetamide
CID 107928670
ethyl 2-(4-carbamothioyl-N-ethyl-3-methylanilino)acetate
CID 81276651
ethyl 2-(2-carbamothioyl-N-ethyl-6-methylanilino)acetate
CID 107108088
2-[ethyl(2-ethylbutyl)amino]-5-methylbenzenecarbothioamide
CID 107928650
ethyl 2-[4-bromo-N-propyl-2-(trifluoromethyl)anilino]acetate
CID 65483634
ethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate
CID 107534917
2-[benzyl(ethyl)amino]-5-methylbenzenecarbothioamide
CID 107928507
2-(2-carbamothioyl-5-methoxy-N-propylanilino)-N,N-dimethylacetamide
CID 81298153
ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate
CID 62006269

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-carbamothioyl-4-methyl-N-propylanilino)acetate?
The IUPAC name of ethyl 2-(2-carbamothioyl-4-methyl-N-propylanilino)acetate (CID 107928791) is ethyl 2-(2-carbamothioyl-4-methyl-N-propylanilino)acetate.
What is the SMILES notation for ethyl 2-(2-carbamothioyl-4-methyl-N-propylanilino)acetate?
The canonical SMILES for ethyl 2-(2-carbamothioyl-4-methyl-N-propylanilino)acetate is CCCN(CC(=O)OCC)c1ccc(C)cc1C(N)=S.
What is the InChIKey of ethyl 2-(2-carbamothioyl-4-methyl-N-propylanilino)acetate?
The InChIKey is LGLQWAQWKCVEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-4-8-17(10-14(18)19-5-2)13-7-6-11(3)9-12(13)15(16)20/h6-7,9H,4-5,8,10H2,1-3H3,(H2,16,20).
What are the key properties of ethyl 2-(2-carbamothioyl-4-methyl-N-propylanilino)acetate?
ethyl 2-(2-carbamothioyl-4-methyl-N-propylanilino)acetate has a molecular weight of 294.42 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-carbamothioyl-4-methyl-N-propylanilino)acetate is sourced from PubChem (CID 107928791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).