methyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate

C13H15ClN2O4S — CID 62956800

IUPACmethyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate
SMILESCOC(=O)CN(CC(=O)OC)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C13H15ClN2O4S/c1-19-11(17)6-16(7-12(18)20-2)8-3-4-9(13(15)21)10(14)5-8/h3-5H,6-7H2,1-2H3,(H2,15,21)
InChIKeyVROCGFUOAJPVGM-UHFFFAOYSA-N
MW330.79 g/mol
LogP1.13
Rot. Bonds6

About methyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate

methyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate (PubChem CID 62956800) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is methyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate.

Molecular Properties

Compound Namemethyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate
PubChem CID62956800
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Namemethyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate
SMILESCOC(=O)CN(CC(=O)OC)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C13H15ClN2O4S/c1-19-11(17)6-16(7-12(18)20-2)8-3-4-9(13(15)21)10(14)5-8/h3-5H,6-7H2,1-2H3,(H2,15,21)
InChIKeyVROCGFUOAJPVGM-UHFFFAOYSA-N
XLogP1.13
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-carbamothioyl-3-chloro-N-(2-methoxyethyl)anilino]propanoate
CID 115534776
2-(N-butyl-4-carbamothioyl-3-chloroanilino)acetamide
CID 62947297
2-(4-carbamothioyl-3-chloro-N-propylanilino)-N,N-dimethylacetamide
CID 62948300
2-chloro-4-(dibutylamino)benzenecarbothioamide
CID 63518017
2-chloro-4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide
CID 107398803
methyl 2-(2-carbamothioyl-N-ethyl-4-fluoroanilino)acetate
CID 55233299
ethyl 2-(4-carbamothioyl-N-ethyl-3-methylanilino)acetate
CID 81276651
2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide
CID 63954578
2-chloro-4-[3-(diethylamino)propyl-ethylamino]benzenecarbothioamide
CID 102993428
2-chloro-4-[3-methoxypropyl(methyl)amino]benzenecarbothioamide
CID 55142433
methyl 2-(2-carbamothioyl-N-(2-methoxy-2-oxoethyl)-6-methylanilino)acetate
CID 107108231
2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide
CID 62947113

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate?
The IUPAC name of methyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate (CID 62956800) is methyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate.
What is the SMILES notation for methyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate?
The canonical SMILES for methyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate is COC(=O)CN(CC(=O)OC)c1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of methyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate?
The InChIKey is VROCGFUOAJPVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c1-19-11(17)6-16(7-12(18)20-2)8-3-4-9(13(15)21)10(14)5-8/h3-5H,6-7H2,1-2H3,(H2,15,21).
What are the key properties of methyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate?
methyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate has a molecular weight of 330.79 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate is sourced from PubChem (CID 62956800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).