methyl 4-[(2,6-dichlorophenyl)carbamothioylamino]-4-oxobutanoate

C12H12Cl2N2O3S — CID 54785946

IUPACmethyl 4-[(2,6-dichlorophenyl)carbamothioylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(=S)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C12H12Cl2N2O3S/c1-19-10(18)6-5-9(17)15-12(20)16-11-7(13)3-2-4-8(11)14/h2-4H,5-6H2,1H3,(H2,15,16,17,20)
InChIKeyOEVAJAZUXJBJDD-UHFFFAOYSA-N
MW335.21 g/mol
LogP2.76
Rot. Bonds4

About methyl 4-[(2,6-dichlorophenyl)carbamothioylamino]-4-oxobutanoate

methyl 4-[(2,6-dichlorophenyl)carbamothioylamino]-4-oxobutanoate (PubChem CID 54785946) has the molecular formula C12H12Cl2N2O3S and a molecular weight of 335.21 g/mol. Its IUPAC name is methyl 4-[(2,6-dichlorophenyl)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(2,6-dichlorophenyl)carbamothioylamino]-4-oxobutanoate
PubChem CID54785946
Molecular FormulaC12H12Cl2N2O3S
Molecular Weight335.21 g/mol
Exact Mass333.99
IUPAC Namemethyl 4-[(2,6-dichlorophenyl)carbamothioylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(=S)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C12H12Cl2N2O3S/c1-19-10(18)6-5-9(17)15-12(20)16-11-7(13)3-2-4-8(11)14/h2-4H,5-6H2,1H3,(H2,15,16,17,20)
InChIKeyOEVAJAZUXJBJDD-UHFFFAOYSA-N
XLogP2.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 52.76
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

N-[(2,6-dichlorophenyl)carbamothioyl]acetamide
CID 12952276
N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylphenyl)acetamide
CID 54786198
N,N'-bis(2,6-dichlorophenyl)butanediamide
CID 1010966
4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide
CID 54785867
methyl 3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785569
methyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate
CID 17197808
methyl 2-[[3-(2,6-dichloroanilino)-3-oxopropyl]-methylamino]acetate
CID 60706675
methyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17232095
methyl 4-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]butanoate
CID 62012884
N-[(2,6-dichlorophenyl)carbamothioyl]-4-ethoxybenzamide
CID 54785843
N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide
CID 916614
ethyl 4-[[[4-(3-chloro-2-methylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4502643

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,6-dichlorophenyl)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(2,6-dichlorophenyl)carbamothioylamino]-4-oxobutanoate (CID 54785946) is methyl 4-[(2,6-dichlorophenyl)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(2,6-dichlorophenyl)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(2,6-dichlorophenyl)carbamothioylamino]-4-oxobutanoate is COC(=O)CCC(=O)NC(=S)Nc1c(Cl)cccc1Cl.
What is the InChIKey of methyl 4-[(2,6-dichlorophenyl)carbamothioylamino]-4-oxobutanoate?
The InChIKey is OEVAJAZUXJBJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O3S/c1-19-10(18)6-5-9(17)15-12(20)16-11-7(13)3-2-4-8(11)14/h2-4H,5-6H2,1H3,(H2,15,16,17,20).
What are the key properties of methyl 4-[(2,6-dichlorophenyl)carbamothioylamino]-4-oxobutanoate?
methyl 4-[(2,6-dichlorophenyl)carbamothioylamino]-4-oxobutanoate has a molecular weight of 335.21 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,6-dichlorophenyl)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 54785946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).