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

C17H23N3O4S — CID 17232100

IUPACpropyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)Nc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C17H23N3O4S/c1-4-10-24-15(22)9-8-14(21)19-17(25)18-13-7-5-6-12(11-13)16(23)20(2)3/h5-7,11H,4,8-10H2,1-3H3,(H2,18,19,21,25)
InChIKeyGCFZEBGABCUAES-UHFFFAOYSA-N
MW365.46 g/mol
LogP1.93
Rot. Bonds7

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

propyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 17232100) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is propyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID17232100
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Namepropyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)Nc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C17H23N3O4S/c1-4-10-24-15(22)9-8-14(21)19-17(25)18-13-7-5-6-12(11-13)16(23)20(2)3/h5-7,11H,4,8-10H2,1-3H3,(H2,18,19,21,25)
InChIKeyGCFZEBGABCUAES-UHFFFAOYSA-N
XLogP1.93
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.93
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

methyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17232095
propyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17233246
propyl 4-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 26164992
3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide
CID 17232125
ethyl 4-[[3-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 26162617
propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4933456
propyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate
CID 17252544
N,N'-bis[3-(dimethylcarbamoyl)phenyl]butanediamide
CID 17232267
propyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17195372
3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17232138
2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17197716
N-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide
CID 26163159

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of propyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate (CID 17232100) is propyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for propyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for propyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate is CCCOC(=O)CCC(=O)NC(=S)Nc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of propyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is GCFZEBGABCUAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-4-10-24-15(22)9-8-14(21)19-17(25)18-13-7-5-6-12(11-13)16(23)20(2)3/h5-7,11H,4,8-10H2,1-3H3,(H2,18,19,21,25).
What are the key properties of propyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
propyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 365.46 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17232100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).