3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate

C27H29N3O3S — CID 4923209

IUPAC3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate
SMILESO=C(CCCC(=O)OCCCc1ccccc1)NC(=S)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C27H29N3O3S/c31-25(14-7-15-26(32)33-20-8-11-21-9-3-1-4-10-21)30-27(34)29-24-18-16-23(17-19-24)28-22-12-5-2-6-13-22/h1-6,9-10,12-13,16-19,28H,7-8,11,14-15,20H2,(H2,29,30,31,34)
InChIKeyMSVNIYFCIIERMT-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.59
Rot. Bonds11

About 3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate

3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate (PubChem CID 4923209) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate
PubChem CID4923209
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate
SMILESO=C(CCCC(=O)OCCCc1ccccc1)NC(=S)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C27H29N3O3S/c31-25(14-7-15-26(32)33-20-8-11-21-9-3-1-4-10-21)30-27(34)29-24-18-16-23(17-19-24)28-22-12-5-2-6-13-22/h1-6,9-10,12-13,16-19,28H,7-8,11,14-15,20H2,(H2,29,30,31,34)
InChIKeyMSVNIYFCIIERMT-UHFFFAOYSA-N
XLogP5.59
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate
CID 54788687
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate
CID 4923161
3-phenylpropyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
CID 4923375
3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate
CID 46761463
3-phenylpropyl 5-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioylamino]-5-oxopentanoate
CID 4923345
3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate
CID 17094047
methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17130313
3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17218457
3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17187712
3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17205323

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate?
The IUPAC name of 3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate (CID 4923209) is 3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate.
What is the SMILES notation for 3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate?
The canonical SMILES for 3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate is O=C(CCCC(=O)OCCCc1ccccc1)NC(=S)Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate?
The InChIKey is MSVNIYFCIIERMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c31-25(14-7-15-26(32)33-20-8-11-21-9-3-1-4-10-21)30-27(34)29-24-18-16-23(17-19-24)28-22-12-5-2-6-13-22/h1-6,9-10,12-13,16-19,28H,7-8,11,14-15,20H2,(H2,29,30,31,34).
What are the key properties of 3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate?
3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate has a molecular weight of 475.61 g/mol, XLogP of 5.59, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate is sourced from PubChem (CID 4923209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).