3-phenylpropyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate

C21H22N4O6S — CID 4934944

IUPAC3-phenylpropyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N4O6S/c26-18(12-13-19(27)31-14-4-7-15-5-2-1-3-6-15)22-21(32)24-23-20(28)16-8-10-17(11-9-16)25(29)30/h1-3,5-6,8-11H,4,7,12-14H2,(H,23,28)(H2,22,24,26,32)
InChIKeyHCNDGEMITVUAGQ-UHFFFAOYSA-N
MW458.50 g/mol
LogP2.19
Rot. Bonds9

About 3-phenylpropyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate

3-phenylpropyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate (PubChem CID 4934944) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is 3-phenylpropyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate
PubChem CID4934944
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Name3-phenylpropyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N4O6S/c26-18(12-13-19(27)31-14-4-7-15-5-2-1-3-6-15)22-21(32)24-23-20(28)16-8-10-17(11-9-16)25(29)30/h1-3,5-6,8-11H,4,7,12-14H2,(H,23,28)(H2,22,24,26,32)
InChIKeyHCNDGEMITVUAGQ-UHFFFAOYSA-N
XLogP2.19
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4935034
3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4934328
3-phenylpropyl 4-oxo-4-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioylamino]butanoate
CID 4934972
3-phenylpropyl 5-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioylamino]-5-oxopentanoate
CID 4928270
3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate
CID 4934614
N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555564
3-phenylpropyl 4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutanoate
CID 4934433
propyl 4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]butanoate
CID 4933378
4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933344
3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17218457
3-phenylpropyl 4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4934930
3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17205323

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate (CID 4934944) is 3-phenylpropyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate is O=C(CCC(=O)OCCCc1ccccc1)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-phenylpropyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate?
The InChIKey is HCNDGEMITVUAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c26-18(12-13-19(27)31-14-4-7-15-5-2-1-3-6-15)22-21(32)24-23-20(28)16-8-10-17(11-9-16)25(29)30/h1-3,5-6,8-11H,4,7,12-14H2,(H,23,28)(H2,22,24,26,32).
What are the key properties of 3-phenylpropyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate?
3-phenylpropyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate has a molecular weight of 458.50 g/mol, XLogP of 2.19, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4934944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).