methyl 3-(2-carbamothioyl-N,6-dimethylanilino)-2-methylpropanoate

C14H20N2O2S — CID 107108107

IUPACmethyl 3-(2-carbamothioyl-N,6-dimethylanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1c(C)cccc1C(N)=S
InChIInChI=1S/C14H20N2O2S/c1-9-6-5-7-11(13(15)19)12(9)16(3)8-10(2)14(17)18-4/h5-7,10H,8H2,1-4H3,(H2,15,19)
InChIKeyIXLFGUYOAFNVCB-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.87
Rot. Bonds5

About methyl 3-(2-carbamothioyl-N,6-dimethylanilino)-2-methylpropanoate

methyl 3-(2-carbamothioyl-N,6-dimethylanilino)-2-methylpropanoate (PubChem CID 107108107) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is methyl 3-(2-carbamothioyl-N,6-dimethylanilino)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-carbamothioyl-N,6-dimethylanilino)-2-methylpropanoate
PubChem CID107108107
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Namemethyl 3-(2-carbamothioyl-N,6-dimethylanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1c(C)cccc1C(N)=S
InChIInChI=1S/C14H20N2O2S/c1-9-6-5-7-11(13(15)19)12(9)16(3)8-10(2)14(17)18-4/h5-7,10H,8H2,1-4H3,(H2,15,19)
InChIKeyIXLFGUYOAFNVCB-UHFFFAOYSA-N
XLogP1.87
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.87
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

2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide
CID 107108094
methyl 3-(4-carbamothioyl-N,3-dimethylanilino)-2-methylpropanoate
CID 81277047
methyl 2-(2-carbamothioyl-N-(2-methoxy-2-oxoethyl)-6-methylanilino)acetate
CID 107108231
methyl 3-[(6-carbamothioyl-3-pyridinyl)-methylamino]-2-methylpropanoate
CID 115488441
3-methyl-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 107108366
2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107108566
2-[1-(dimethylamino)propan-2-yl-ethylamino]-3-methylbenzenecarbothioamide
CID 107108664
3-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 107108263
ethyl 2-(2-carbamothioyl-N-ethyl-6-methylanilino)acetate
CID 107108088
methyl 3-amino-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoate
CID 106917760
2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107108606
methyl 3-(N-acetyl-2,6-dimethylanilino)oxy-2-methylpropanoate
CID 21293118

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-carbamothioyl-N,6-dimethylanilino)-2-methylpropanoate?
The IUPAC name of methyl 3-(2-carbamothioyl-N,6-dimethylanilino)-2-methylpropanoate (CID 107108107) is methyl 3-(2-carbamothioyl-N,6-dimethylanilino)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(2-carbamothioyl-N,6-dimethylanilino)-2-methylpropanoate?
The canonical SMILES for methyl 3-(2-carbamothioyl-N,6-dimethylanilino)-2-methylpropanoate is COC(=O)C(C)CN(C)c1c(C)cccc1C(N)=S.
What is the InChIKey of methyl 3-(2-carbamothioyl-N,6-dimethylanilino)-2-methylpropanoate?
The InChIKey is IXLFGUYOAFNVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-9-6-5-7-11(13(15)19)12(9)16(3)8-10(2)14(17)18-4/h5-7,10H,8H2,1-4H3,(H2,15,19).
What are the key properties of methyl 3-(2-carbamothioyl-N,6-dimethylanilino)-2-methylpropanoate?
methyl 3-(2-carbamothioyl-N,6-dimethylanilino)-2-methylpropanoate has a molecular weight of 280.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-carbamothioyl-N,6-dimethylanilino)-2-methylpropanoate is sourced from PubChem (CID 107108107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).