methyl 2-(2-carbamothioyl-N-methylanilino)acetate

C11H14N2O2S — CID 28602163

IUPACmethyl 2-(2-carbamothioyl-N-methylanilino)acetate
SMILESCOC(=O)CN(C)c1ccccc1C(N)=S
InChIInChI=1S/C11H14N2O2S/c1-13(7-10(14)15-2)9-6-4-3-5-8(9)11(12)16/h3-6H,7H2,1-2H3,(H2,12,16)
InChIKeyOQSIUSCINUTKRT-UHFFFAOYSA-N
MW238.31 g/mol
LogP0.93
Rot. Bonds4

About methyl 2-(2-carbamothioyl-N-methylanilino)acetate

methyl 2-(2-carbamothioyl-N-methylanilino)acetate (PubChem CID 28602163) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is methyl 2-(2-carbamothioyl-N-methylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(2-carbamothioyl-N-methylanilino)acetate
PubChem CID28602163
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Namemethyl 2-(2-carbamothioyl-N-methylanilino)acetate
SMILESCOC(=O)CN(C)c1ccccc1C(N)=S
InChIInChI=1S/C11H14N2O2S/c1-13(7-10(14)15-2)9-6-4-3-5-8(9)11(12)16/h3-6H,7H2,1-2H3,(H2,12,16)
InChIKeyOQSIUSCINUTKRT-UHFFFAOYSA-N
XLogP0.93
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 50.93
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

methyl 2-(2-bromo-N-methylanilino)acetate
CID 115232844
2-[(2-amino-2-oxoethyl)-methylamino]benzamide
CID 68633336
methyl 2-[(3-carbamothioylquinolin-4-yl)-methylamino]acetate
CID 43669616
methyl 2-(2-carbamothioyl-N-(2-methoxy-2-oxoethyl)-6-methylanilino)acetate
CID 107108231
methyl 2-[methyl(2-oxopropyl)amino]benzoate
CID 117029506
methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 70130679
2-[cyclohexylmethyl(methyl)amino]benzenecarbothioamide
CID 54948078
methyl 3-(2-carbamothioyl-N,5-dimethylanilino)propanoate
CID 62302439
methyl 2-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)-methylamino]acetate
CID 81054604
ethyl 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetate
CID 114288353
2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 55163227
2-(2-carbamothioyl-5-methoxy-N-methylanilino)-N-propan-2-ylacetamide
CID 81305666

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-carbamothioyl-N-methylanilino)acetate?
The IUPAC name of methyl 2-(2-carbamothioyl-N-methylanilino)acetate (CID 28602163) is methyl 2-(2-carbamothioyl-N-methylanilino)acetate.
What is the SMILES notation for methyl 2-(2-carbamothioyl-N-methylanilino)acetate?
The canonical SMILES for methyl 2-(2-carbamothioyl-N-methylanilino)acetate is COC(=O)CN(C)c1ccccc1C(N)=S.
What is the InChIKey of methyl 2-(2-carbamothioyl-N-methylanilino)acetate?
The InChIKey is OQSIUSCINUTKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-13(7-10(14)15-2)9-6-4-3-5-8(9)11(12)16/h3-6H,7H2,1-2H3,(H2,12,16).
What are the key properties of methyl 2-(2-carbamothioyl-N-methylanilino)acetate?
methyl 2-(2-carbamothioyl-N-methylanilino)acetate has a molecular weight of 238.31 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-carbamothioyl-N-methylanilino)acetate is sourced from PubChem (CID 28602163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).