methyl 3-(2-carbamothioyl-N,5-dimethylanilino)propanoate

C13H18N2O2S — CID 62302439

IUPACmethyl 3-(2-carbamothioyl-N,5-dimethylanilino)propanoate
SMILESCOC(=O)CCN(C)c1cc(C)ccc1C(N)=S
InChIInChI=1S/C13H18N2O2S/c1-9-4-5-10(13(14)18)11(8-9)15(2)7-6-12(16)17-3/h4-5,8H,6-7H2,1-3H3,(H2,14,18)
InChIKeyZYAFFUWADDWAIJ-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.63
Rot. Bonds5

About methyl 3-(2-carbamothioyl-N,5-dimethylanilino)propanoate

methyl 3-(2-carbamothioyl-N,5-dimethylanilino)propanoate (PubChem CID 62302439) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is methyl 3-(2-carbamothioyl-N,5-dimethylanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-carbamothioyl-N,5-dimethylanilino)propanoate
PubChem CID62302439
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Namemethyl 3-(2-carbamothioyl-N,5-dimethylanilino)propanoate
SMILESCOC(=O)CCN(C)c1cc(C)ccc1C(N)=S
InChIInChI=1S/C13H18N2O2S/c1-9-4-5-10(13(14)18)11(8-9)15(2)7-6-12(16)17-3/h4-5,8H,6-7H2,1-3H3,(H2,14,18)
InChIKeyZYAFFUWADDWAIJ-UHFFFAOYSA-N
XLogP1.63
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.63
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-5-chloro-N-methylanilino)propanoate
CID 55182527
methyl 3-(2-carbamothioyl-4-fluoro-N-methylanilino)propanoate
CID 63672514
methyl 3-(2-bromo-4-carbamothioyl-N-methylanilino)propanoate
CID 82804934
4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62301586
methyl 2-(2-carbamothioyl-N-methylanilino)acetate
CID 28602163
4-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62301587
methyl 3-(N,2,4,6-tetramethylanilino)propanoate
CID 115232284
methyl 3-(N,2,3,4-tetramethylanilino)propanoate
CID 115232358
2-[2-hydroxyethyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306245
2-[cyclohexylmethyl(methyl)amino]-4-methylbenzenecarbothioamide
CID 55056927
methyl 4-(4-carbamothioyl-2-chloro-N-methylanilino)butanoate
CID 63087641
methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)-methylamino]propanoate
CID 55001700

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-carbamothioyl-N,5-dimethylanilino)propanoate?
The IUPAC name of methyl 3-(2-carbamothioyl-N,5-dimethylanilino)propanoate (CID 62302439) is methyl 3-(2-carbamothioyl-N,5-dimethylanilino)propanoate.
What is the SMILES notation for methyl 3-(2-carbamothioyl-N,5-dimethylanilino)propanoate?
The canonical SMILES for methyl 3-(2-carbamothioyl-N,5-dimethylanilino)propanoate is COC(=O)CCN(C)c1cc(C)ccc1C(N)=S.
What is the InChIKey of methyl 3-(2-carbamothioyl-N,5-dimethylanilino)propanoate?
The InChIKey is ZYAFFUWADDWAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9-4-5-10(13(14)18)11(8-9)15(2)7-6-12(16)17-3/h4-5,8H,6-7H2,1-3H3,(H2,14,18).
What are the key properties of methyl 3-(2-carbamothioyl-N,5-dimethylanilino)propanoate?
methyl 3-(2-carbamothioyl-N,5-dimethylanilino)propanoate has a molecular weight of 266.37 g/mol, XLogP of 1.63, 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,5-dimethylanilino)propanoate is sourced from PubChem (CID 62302439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).