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

C20H29N3O4S — CID 17196510

IUPACethyl 4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCCN(CCC)C(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OCC)cc1
InChIInChI=1S/C20H29N3O4S/c1-4-13-23(14-5-2)19(26)15-7-9-16(10-8-15)21-20(28)22-17(24)11-12-18(25)27-6-3/h7-10H,4-6,11-14H2,1-3H3,(H2,21,22,24,28)
InChIKeyQKWJZZQUHZCVTI-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.11
Rot. Bonds10

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

ethyl 4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 17196510) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is ethyl 4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID17196510
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Nameethyl 4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCCN(CCC)C(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OCC)cc1
InChIInChI=1S/C20H29N3O4S/c1-4-13-23(14-5-2)19(26)15-7-9-16(10-8-15)21-20(28)22-17(24)11-12-18(25)27-6-3/h7-10H,4-6,11-14H2,1-3H3,(H2,21,22,24,28)
InChIKeyQKWJZZQUHZCVTI-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-[[3-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 26162617
ethyl (E)-4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17196511
propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4933456
4-(2,2-dimethylpropanoylcarbamothioylamino)-N,N-dipropylbenzamide
CID 17196512
ethyl 4-oxo-4-[(4-phenoxyphenyl)carbamothioylamino]butanoate
CID 3270302
2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17234537
propyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17195372
4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dipropylbenzamide
CID 17196495
4-[(2-aminoacetyl)amino]-N,N-dipropylbenzamide
CID 119282805
methyl 3-[[4-(dipropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17196582
methyl 4-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 17229908
N-[[4-(dipropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17196497

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate (CID 17196510) is ethyl 4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate is CCCN(CCC)C(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is QKWJZZQUHZCVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-4-13-23(14-5-2)19(26)15-7-9-16(10-8-15)21-20(28)22-17(24)11-12-18(25)27-6-3/h7-10H,4-6,11-14H2,1-3H3,(H2,21,22,24,28).
What are the key properties of ethyl 4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
ethyl 4-[[4-(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-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17196510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).