propyl 4-[[(4-anilino-4-oxobutanoyl)amino]carbamothioylamino]-4-oxobutanoate

C18H24N4O5S — CID 4933695

IUPACpropyl 4-[[(4-anilino-4-oxobutanoyl)amino]carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)NNC(=O)CCC(=O)Nc1ccccc1
InChIInChI=1S/C18H24N4O5S/c1-2-12-27-17(26)11-10-15(24)20-18(28)22-21-16(25)9-8-14(23)19-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3,(H,19,23)(H,21,25)(H2,20,22,24,28)
InChIKeyCPOPHFALJDSRGB-UHFFFAOYSA-N
MW408.48 g/mol
LogP1.16
Rot. Bonds9

About propyl 4-[[(4-anilino-4-oxobutanoyl)amino]carbamothioylamino]-4-oxobutanoate

propyl 4-[[(4-anilino-4-oxobutanoyl)amino]carbamothioylamino]-4-oxobutanoate (PubChem CID 4933695) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is propyl 4-[[(4-anilino-4-oxobutanoyl)amino]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-[[(4-anilino-4-oxobutanoyl)amino]carbamothioylamino]-4-oxobutanoate
PubChem CID4933695
Molecular FormulaC18H24N4O5S
Molecular Weight408.48 g/mol
Exact Mass408.15
IUPAC Namepropyl 4-[[(4-anilino-4-oxobutanoyl)amino]carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)NNC(=O)CCC(=O)Nc1ccccc1
InChIInChI=1S/C18H24N4O5S/c1-2-12-27-17(26)11-10-15(24)20-18(28)22-21-16(25)9-8-14(23)19-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3,(H,19,23)(H,21,25)(H2,20,22,24,28)
InChIKeyCPOPHFALJDSRGB-UHFFFAOYSA-N
XLogP1.16
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]pentanamide
CID 4543574
propyl 4-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933696
propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4933456
2-phenylethyl 4-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4947565
propyl 4-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4933687
propyl 4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]butanoate
CID 4933378
ethyl 4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4502836
propyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933739
3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17187712
propyl 4-[2-oxo-2-[2-[[4-oxo-4-(2-phenylethoxy)butanoyl]carbamothioyl]hydrazinyl]ethoxy]benzoate
CID 4928162
propyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17233246
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[(4-anilino-4-oxobutanoyl)amino]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of propyl 4-[[(4-anilino-4-oxobutanoyl)amino]carbamothioylamino]-4-oxobutanoate (CID 4933695) is propyl 4-[[(4-anilino-4-oxobutanoyl)amino]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for propyl 4-[[(4-anilino-4-oxobutanoyl)amino]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for propyl 4-[[(4-anilino-4-oxobutanoyl)amino]carbamothioylamino]-4-oxobutanoate is CCCOC(=O)CCC(=O)NC(=S)NNC(=O)CCC(=O)Nc1ccccc1.
What is the InChIKey of propyl 4-[[(4-anilino-4-oxobutanoyl)amino]carbamothioylamino]-4-oxobutanoate?
The InChIKey is CPOPHFALJDSRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5S/c1-2-12-27-17(26)11-10-15(24)20-18(28)22-21-16(25)9-8-14(23)19-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3,(H,19,23)(H,21,25)(H2,20,22,24,28).
What are the key properties of propyl 4-[[(4-anilino-4-oxobutanoyl)amino]carbamothioylamino]-4-oxobutanoate?
propyl 4-[[(4-anilino-4-oxobutanoyl)amino]carbamothioylamino]-4-oxobutanoate has a molecular weight of 408.48 g/mol, XLogP of 1.16, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[(4-anilino-4-oxobutanoyl)amino]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4933695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).