methyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate

C15H19N3O4S — CID 54777427

IUPACmethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(=S)Nc1ccc(C)c(NC(C)=O)c1
InChIInChI=1S/C15H19N3O4S/c1-9-4-5-11(8-12(9)16-10(2)19)17-15(23)18-13(20)6-7-14(21)22-3/h4-5,8H,6-7H2,1-3H3,(H,16,19)(H2,17,18,20,23)
InChIKeyHDXQZJHYOGCDQO-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.72
Rot. Bonds5

About methyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate

methyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate (PubChem CID 54777427) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is methyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
PubChem CID54777427
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Namemethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(=S)Nc1ccc(C)c(NC(C)=O)c1
InChIInChI=1S/C15H19N3O4S/c1-9-4-5-11(8-12(9)16-10(2)19)17-15(23)18-13(20)6-7-14(21)22-3/h4-5,8H,6-7H2,1-3H3,(H,16,19)(H2,17,18,20,23)
InChIKeyHDXQZJHYOGCDQO-UHFFFAOYSA-N
XLogP1.72
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 54777357
2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 17338781
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-4-methylbenzamide
CID 54777506
ethyl 4-[(5-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4937758
methyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate
CID 17197808
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide
CID 54777401
(E)-N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 54777402
methyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17232095
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
CID 54777465
3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate
CID 46761463
methyl 4-[(4-butan-2-yloxyphenyl)carbamothioylamino]-4-oxobutanoate
CID 17160742
N-[(4-acetamidophenyl)carbamothioyl]pentanamide
CID 4925620

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate (CID 54777427) is methyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate is COC(=O)CCC(=O)NC(=S)Nc1ccc(C)c(NC(C)=O)c1.
What is the InChIKey of methyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate?
The InChIKey is HDXQZJHYOGCDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-9-4-5-11(8-12(9)16-10(2)19)17-15(23)18-13(20)6-7-14(21)22-3/h4-5,8H,6-7H2,1-3H3,(H,16,19)(H2,17,18,20,23).
What are the key properties of methyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate?
methyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate has a molecular weight of 337.40 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 54777427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).