methyl 2-(4-carbamothioyl-3-chloroanilino)-3-methylbutanoate

C13H17ClN2O2S — CID 62949139

IUPACmethyl 2-(4-carbamothioyl-3-chloroanilino)-3-methylbutanoate
SMILESCOC(=O)C(Nc1ccc(C(N)=S)c(Cl)c1)C(C)C
InChIInChI=1S/C13H17ClN2O2S/c1-7(2)11(13(17)18-3)16-8-4-5-9(12(15)19)10(14)6-8/h4-7,11,16H,1-3H3,(H2,15,19)
InChIKeyCXRABVCCQMWCNE-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.58
Rot. Bonds5

About methyl 2-(4-carbamothioyl-3-chloroanilino)-3-methylbutanoate

methyl 2-(4-carbamothioyl-3-chloroanilino)-3-methylbutanoate (PubChem CID 62949139) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is methyl 2-(4-carbamothioyl-3-chloroanilino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(4-carbamothioyl-3-chloroanilino)-3-methylbutanoate
PubChem CID62949139
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Namemethyl 2-(4-carbamothioyl-3-chloroanilino)-3-methylbutanoate
SMILESCOC(=O)C(Nc1ccc(C(N)=S)c(Cl)c1)C(C)C
InChIInChI=1S/C13H17ClN2O2S/c1-7(2)11(13(17)18-3)16-8-4-5-9(12(15)19)10(14)6-8/h4-7,11,16H,1-3H3,(H2,15,19)
InChIKeyCXRABVCCQMWCNE-UHFFFAOYSA-N
XLogP2.58
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzenecarbothioamide
CID 62948297
2-chloro-4-(2-methylpropylamino)benzenecarbothioamide
CID 62948609
methyl (2S)-3-methyl-2-(4-methylanilino)butanoate
CID 11356478
2-[2-(4-carbamothioyl-3-chloroanilino)ethoxy]acetamide
CID 106237332
4-(butan-2-ylamino)-2-chlorobenzamide
CID 43736488
2-chloro-4-(octan-4-ylamino)benzenecarbothioamide
CID 106023844
2-(2-carbamothioyl-5-chloroanilino)-3-methylbutanamide
CID 106345658
2-chloro-4-[1-(3-methoxyphenyl)ethylamino]benzamide
CID 43736525
methyl 2-(3-bromo-4-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116501974
methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate
CID 81276026
2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide
CID 62948950
methyl 2-[2-(3,4-dichloroanilino)propanoylamino]propanoate
CID 18380258

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-carbamothioyl-3-chloroanilino)-3-methylbutanoate?
The IUPAC name of methyl 2-(4-carbamothioyl-3-chloroanilino)-3-methylbutanoate (CID 62949139) is methyl 2-(4-carbamothioyl-3-chloroanilino)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(4-carbamothioyl-3-chloroanilino)-3-methylbutanoate?
The canonical SMILES for methyl 2-(4-carbamothioyl-3-chloroanilino)-3-methylbutanoate is COC(=O)C(Nc1ccc(C(N)=S)c(Cl)c1)C(C)C.
What is the InChIKey of methyl 2-(4-carbamothioyl-3-chloroanilino)-3-methylbutanoate?
The InChIKey is CXRABVCCQMWCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-7(2)11(13(17)18-3)16-8-4-5-9(12(15)19)10(14)6-8/h4-7,11,16H,1-3H3,(H2,15,19).
What are the key properties of methyl 2-(4-carbamothioyl-3-chloroanilino)-3-methylbutanoate?
methyl 2-(4-carbamothioyl-3-chloroanilino)-3-methylbutanoate has a molecular weight of 300.81 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-carbamothioyl-3-chloroanilino)-3-methylbutanoate is sourced from PubChem (CID 62949139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).