methyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate

C15H19N3O4S — CID 17232095

IUPACmethyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(=S)Nc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C15H19N3O4S/c1-18(2)14(21)10-5-4-6-11(9-10)16-15(23)17-12(19)7-8-13(20)22-3/h4-6,9H,7-8H2,1-3H3,(H2,16,17,19,23)
InChIKeyVKEKZZIWKNOUOX-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.15
Rot. Bonds5

About methyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate

methyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 17232095) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is methyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID17232095
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Namemethyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(=S)Nc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C15H19N3O4S/c1-18(2)14(21)10-5-4-6-11(9-10)16-15(23)17-12(19)7-8-13(20)22-3/h4-6,9H,7-8H2,1-3H3,(H2,16,17,19,23)
InChIKeyVKEKZZIWKNOUOX-UHFFFAOYSA-N
XLogP1.15
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17232100
3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide
CID 17232125
N,N'-bis[3-(dimethylcarbamoyl)phenyl]butanediamide
CID 17232267
ethyl 4-[[3-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 26162617
methyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate
CID 17197808
3-[(3-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 17232103
3-[(4-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 17232054
propyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17233246
N-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide
CID 26163159
propyl 4-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 26164992
5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17232156
methyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 54777427

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate (CID 17232095) is methyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate is COC(=O)CCC(=O)NC(=S)Nc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of methyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is VKEKZZIWKNOUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-18(2)14(21)10-5-4-6-11(9-10)16-15(23)17-12(19)7-8-13(20)22-3/h4-6,9H,7-8H2,1-3H3,(H2,16,17,19,23).
What are the key properties of methyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
methyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 337.40 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17232095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).