methyl 3-(2-carbamothioyl-5-chloro-N-methylanilino)propanoate

C12H15ClN2O2S — CID 55182527

IUPACmethyl 3-(2-carbamothioyl-5-chloro-N-methylanilino)propanoate
SMILESCOC(=O)CCN(C)c1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C12H15ClN2O2S/c1-15(6-5-11(16)17-2)10-7-8(13)3-4-9(10)12(14)18/h3-4,7H,5-6H2,1-2H3,(H2,14,18)
InChIKeyLUPNYVREJNVBPQ-UHFFFAOYSA-N
MW286.78 g/mol
LogP1.97
Rot. Bonds5

About methyl 3-(2-carbamothioyl-5-chloro-N-methylanilino)propanoate

methyl 3-(2-carbamothioyl-5-chloro-N-methylanilino)propanoate (PubChem CID 55182527) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is methyl 3-(2-carbamothioyl-5-chloro-N-methylanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-carbamothioyl-5-chloro-N-methylanilino)propanoate
PubChem CID55182527
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Namemethyl 3-(2-carbamothioyl-5-chloro-N-methylanilino)propanoate
SMILESCOC(=O)CCN(C)c1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C12H15ClN2O2S/c1-15(6-5-11(16)17-2)10-7-8(13)3-4-9(10)12(14)18/h3-4,7H,5-6H2,1-2H3,(H2,14,18)
InChIKeyLUPNYVREJNVBPQ-UHFFFAOYSA-N
XLogP1.97
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 51.97
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,5-dimethylanilino)propanoate
CID 62302439
methyl 3-(2-carbamothioyl-4-fluoro-N-methylanilino)propanoate
CID 63672514
2-(2-carbamothioyl-5-chloro-N-methylanilino)-N-ethylacetamide
CID 63092484
methyl 4-(5-chloro-2-fluoro-N-methylanilino)butanoate
CID 115233388
methyl 4-(2-carbamothioyl-5-chlorophenoxy)butanoate
CID 114323041
methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate
CID 62005604
methyl 3-(2-bromo-4-carbamothioyl-N-methylanilino)propanoate
CID 82804934
4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 63092139
methyl 4-(4-carbamothioyl-2-chloro-N-methylanilino)butanoate
CID 63087641
methyl 3-[4-carbamothioyl-3-chloro-N-(2-methoxyethyl)anilino]propanoate
CID 115534776
methyl 3-[(5-chloro-2-methylbenzoyl)-methylamino]propanoate
CID 113329866
2-(2-carbamothioyl-5-chloro-N-ethylanilino)-N,N-dimethylacetamide
CID 55181567

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-carbamothioyl-5-chloro-N-methylanilino)propanoate?
The IUPAC name of methyl 3-(2-carbamothioyl-5-chloro-N-methylanilino)propanoate (CID 55182527) is methyl 3-(2-carbamothioyl-5-chloro-N-methylanilino)propanoate.
What is the SMILES notation for methyl 3-(2-carbamothioyl-5-chloro-N-methylanilino)propanoate?
The canonical SMILES for methyl 3-(2-carbamothioyl-5-chloro-N-methylanilino)propanoate is COC(=O)CCN(C)c1cc(Cl)ccc1C(N)=S.
What is the InChIKey of methyl 3-(2-carbamothioyl-5-chloro-N-methylanilino)propanoate?
The InChIKey is LUPNYVREJNVBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-15(6-5-11(16)17-2)10-7-8(13)3-4-9(10)12(14)18/h3-4,7H,5-6H2,1-2H3,(H2,14,18).
What are the key properties of methyl 3-(2-carbamothioyl-5-chloro-N-methylanilino)propanoate?
methyl 3-(2-carbamothioyl-5-chloro-N-methylanilino)propanoate has a molecular weight of 286.78 g/mol, XLogP of 1.97, 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-5-chloro-N-methylanilino)propanoate is sourced from PubChem (CID 55182527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).