methyl 3-(2-bromo-4-carbamothioyl-N-methylanilino)propanoate

C12H15BrN2O2S — CID 82804934

IUPACmethyl 3-(2-bromo-4-carbamothioyl-N-methylanilino)propanoate
SMILESCOC(=O)CCN(C)c1ccc(C(N)=S)cc1Br
InChIInChI=1S/C12H15BrN2O2S/c1-15(6-5-11(16)17-2)10-4-3-8(12(14)18)7-9(10)13/h3-4,7H,5-6H2,1-2H3,(H2,14,18)
InChIKeyPNLCAFCIFXTLTA-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.08
Rot. Bonds5

About methyl 3-(2-bromo-4-carbamothioyl-N-methylanilino)propanoate

methyl 3-(2-bromo-4-carbamothioyl-N-methylanilino)propanoate (PubChem CID 82804934) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is methyl 3-(2-bromo-4-carbamothioyl-N-methylanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-bromo-4-carbamothioyl-N-methylanilino)propanoate
PubChem CID82804934
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Namemethyl 3-(2-bromo-4-carbamothioyl-N-methylanilino)propanoate
SMILESCOC(=O)CCN(C)c1ccc(C(N)=S)cc1Br
InChIInChI=1S/C12H15BrN2O2S/c1-15(6-5-11(16)17-2)10-4-3-8(12(14)18)7-9(10)13/h3-4,7H,5-6H2,1-2H3,(H2,14,18)
InChIKeyPNLCAFCIFXTLTA-UHFFFAOYSA-N
XLogP2.08
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.08
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 4-(4-carbamothioyl-2-chloro-N-methylanilino)butanoate
CID 63087641
3-bromo-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarbothioamide
CID 82804762
3-bromo-4-[5-hydroxypentyl(methyl)amino]benzenecarbothioamide
CID 107199792
3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
CID 82804546
methyl 3-(2-carbamothioyl-4-fluoro-N-methylanilino)propanoate
CID 63672514
methyl 3-(2-carbamothioyl-N,5-dimethylanilino)propanoate
CID 62302439
methyl 3-(2-carbamothioyl-5-chloro-N-methylanilino)propanoate
CID 55182527
3-bromo-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarbothioamide
CID 114949454
methyl 3-[(5-carbamothioylpyridine-2-carbonyl)-methylamino]propanoate
CID 63749737
1-[3-bromo-4-[3-methoxypropyl(methyl)amino]phenyl]ethanone
CID 55141074
ethyl 2-(2-bromo-4-carbamothioylanilino)acetate
CID 82805016
methyl 3-(N,2,3,4-tetramethylanilino)propanoate
CID 115232358

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromo-4-carbamothioyl-N-methylanilino)propanoate?
The IUPAC name of methyl 3-(2-bromo-4-carbamothioyl-N-methylanilino)propanoate (CID 82804934) is methyl 3-(2-bromo-4-carbamothioyl-N-methylanilino)propanoate.
What is the SMILES notation for methyl 3-(2-bromo-4-carbamothioyl-N-methylanilino)propanoate?
The canonical SMILES for methyl 3-(2-bromo-4-carbamothioyl-N-methylanilino)propanoate is COC(=O)CCN(C)c1ccc(C(N)=S)cc1Br.
What is the InChIKey of methyl 3-(2-bromo-4-carbamothioyl-N-methylanilino)propanoate?
The InChIKey is PNLCAFCIFXTLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-15(6-5-11(16)17-2)10-4-3-8(12(14)18)7-9(10)13/h3-4,7H,5-6H2,1-2H3,(H2,14,18).
What are the key properties of methyl 3-(2-bromo-4-carbamothioyl-N-methylanilino)propanoate?
methyl 3-(2-bromo-4-carbamothioyl-N-methylanilino)propanoate has a molecular weight of 331.24 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromo-4-carbamothioyl-N-methylanilino)propanoate is sourced from PubChem (CID 82804934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).