propyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate

C18H25N3O4S — CID 46760847

IUPACpropyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)Nc1cccc(NC(=O)CC)c1C
InChIInChI=1S/C18H25N3O4S/c1-4-11-25-17(24)10-9-16(23)21-18(26)20-14-8-6-7-13(12(14)3)19-15(22)5-2/h6-8H,4-5,9-11H2,1-3H3,(H,19,22)(H2,20,21,23,26)
InChIKeyJVAIWNOZEHWASI-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.89
Rot. Bonds8

About propyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate

propyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 46760847) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is propyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID46760847
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Namepropyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)Nc1cccc(NC(=O)CC)c1C
InChIInChI=1S/C18H25N3O4S/c1-4-11-25-17(24)10-9-16(23)21-18(26)20-14-8-6-7-13(12(14)3)19-15(22)5-2/h6-8H,4-5,9-11H2,1-3H3,(H,19,22)(H2,20,21,23,26)
InChIKeyJVAIWNOZEHWASI-UHFFFAOYSA-N
XLogP2.89
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.89
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

N-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide
CID 46760838
propyl 4-oxo-4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 4935286
propyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4933629
3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934701
4-hexoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760855
propyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate
CID 17252544
propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4933456
2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate
CID 17338862
propyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17233246
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 46760871
ethyl 4-[[[4-(3-chloro-2-methylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4502643
propyl 4-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 26164992

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of propyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate (CID 46760847) is propyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for propyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for propyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate is CCCOC(=O)CCC(=O)NC(=S)Nc1cccc(NC(=O)CC)c1C.
What is the InChIKey of propyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is JVAIWNOZEHWASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-4-11-25-17(24)10-9-16(23)21-18(26)20-14-8-6-7-13(12(14)3)19-15(22)5-2/h6-8H,4-5,9-11H2,1-3H3,(H,19,22)(H2,20,21,23,26).
What are the key properties of propyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate?
propyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 379.48 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 46760847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).