ethyl 4-[[3-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate

C20H29N3O4S — CID 26162617

IUPACethyl 4-[[3-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCCN(CCC)C(=O)c1cccc(NC(=S)NC(=O)CCC(=O)OCC)c1
InChIInChI=1S/C20H29N3O4S/c1-4-12-23(13-5-2)19(26)15-8-7-9-16(14-15)21-20(28)22-17(24)10-11-18(25)27-6-3/h7-9,14H,4-6,10-13H2,1-3H3,(H2,21,22,24,28)
InChIKeyXLWLFFZTRYMMQI-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.11
Rot. Bonds10

About ethyl 4-[[3-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate

ethyl 4-[[3-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 26162617) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is ethyl 4-[[3-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[3-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID26162617
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Nameethyl 4-[[3-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCCN(CCC)C(=O)c1cccc(NC(=S)NC(=O)CCC(=O)OCC)c1
InChIInChI=1S/C20H29N3O4S/c1-4-12-23(13-5-2)19(26)15-8-7-9-16(14-15)21-20(28)22-17(24)10-11-18(25)27-6-3/h7-9,14H,4-6,10-13H2,1-3H3,(H2,21,22,24,28)
InChIKeyXLWLFFZTRYMMQI-UHFFFAOYSA-N
XLogP3.11
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.11
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

ethyl 4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17196510
propyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17232100
methyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17232095
propyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17233246
ethyl 4-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17200121
propyl 4-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 26164992
ethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 43878014
N-[[3-(dipropylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 26162627
3-[[2-(methylamino)acetyl]amino]-N,N-dipropylbenzamide
CID 54820981
3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide
CID 17232125
3-[(3-butoxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide
CID 26162655
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide
CID 43877310

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[3-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate (CID 26162617) is ethyl 4-[[3-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[3-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[3-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate is CCCN(CCC)C(=O)c1cccc(NC(=S)NC(=O)CCC(=O)OCC)c1.
What is the InChIKey of ethyl 4-[[3-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is XLWLFFZTRYMMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-4-12-23(13-5-2)19(26)15-8-7-9-16(14-15)21-20(28)22-17(24)10-11-18(25)27-6-3/h7-9,14H,4-6,10-13H2,1-3H3,(H2,21,22,24,28).
What are the key properties of ethyl 4-[[3-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
ethyl 4-[[3-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 407.54 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 26162617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).