methyl 3-(4-carbamothioyl-N,3-dimethylanilino)-2-methylpropanoate

C14H20N2O2S — CID 81277047

IUPACmethyl 3-(4-carbamothioyl-N,3-dimethylanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C14H20N2O2S/c1-9-7-11(5-6-12(9)13(15)19)16(3)8-10(2)14(17)18-4/h5-7,10H,8H2,1-4H3,(H2,15,19)
InChIKeyLCCXQSKHODUMPD-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.87
Rot. Bonds5

About methyl 3-(4-carbamothioyl-N,3-dimethylanilino)-2-methylpropanoate

methyl 3-(4-carbamothioyl-N,3-dimethylanilino)-2-methylpropanoate (PubChem CID 81277047) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is methyl 3-(4-carbamothioyl-N,3-dimethylanilino)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-carbamothioyl-N,3-dimethylanilino)-2-methylpropanoate
PubChem CID81277047
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Namemethyl 3-(4-carbamothioyl-N,3-dimethylanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C14H20N2O2S/c1-9-7-11(5-6-12(9)13(15)19)16(3)8-10(2)14(17)18-4/h5-7,10H,8H2,1-4H3,(H2,15,19)
InChIKeyLCCXQSKHODUMPD-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

methyl 3-(2-carbamothioyl-N,6-dimethylanilino)-2-methylpropanoate
CID 107108107
methyl 3-[(6-carbamothioyl-3-pyridinyl)-methylamino]-2-methylpropanoate
CID 115488441
4-[2-methoxyethyl(2-methylpropyl)amino]-2-methylbenzenecarbothioamide
CID 81276883
methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate
CID 81276026
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzoic acid
CID 113400011
2-(4-carbamoyl-N,3-dimethylanilino)propanoic acid
CID 81273832
2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide
CID 62947113
2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzenecarbothioamide
CID 81277988
2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide
CID 81277385
2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
CID 62948804
ethyl 2-(4-carbamothioyl-N-ethyl-3-methylanilino)acetate
CID 81276651
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzenecarboximidamide
CID 81279443

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-carbamothioyl-N,3-dimethylanilino)-2-methylpropanoate?
The IUPAC name of methyl 3-(4-carbamothioyl-N,3-dimethylanilino)-2-methylpropanoate (CID 81277047) is methyl 3-(4-carbamothioyl-N,3-dimethylanilino)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(4-carbamothioyl-N,3-dimethylanilino)-2-methylpropanoate?
The canonical SMILES for methyl 3-(4-carbamothioyl-N,3-dimethylanilino)-2-methylpropanoate is COC(=O)C(C)CN(C)c1ccc(C(N)=S)c(C)c1.
What is the InChIKey of methyl 3-(4-carbamothioyl-N,3-dimethylanilino)-2-methylpropanoate?
The InChIKey is LCCXQSKHODUMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-9-7-11(5-6-12(9)13(15)19)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-(4-carbamothioyl-N,3-dimethylanilino)-2-methylpropanoate?
methyl 3-(4-carbamothioyl-N,3-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-(4-carbamothioyl-N,3-dimethylanilino)-2-methylpropanoate is sourced from PubChem (CID 81277047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).