propyl 4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]butanoate

C22H25N3O5S — CID 4933378

IUPACpropyl 4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]butanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)NNC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H25N3O5S/c1-2-14-29-20(27)13-12-19(26)23-22(31)25-24-21(28)17-8-10-18(11-9-17)30-15-16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3,(H,24,28)(H2,23,25,26,31)
InChIKeyABPJMTWERPVBJX-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.63
Rot. Bonds9

About propyl 4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]butanoate

propyl 4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]butanoate (PubChem CID 4933378) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is propyl 4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]butanoate.

Molecular Properties

Compound Namepropyl 4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]butanoate
PubChem CID4933378
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Namepropyl 4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]butanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)NNC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H25N3O5S/c1-2-14-29-20(27)13-12-19(26)23-22(31)25-24-21(28)17-8-10-18(11-9-17)30-15-16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3,(H,24,28)(H2,23,25,26,31)
InChIKeyABPJMTWERPVBJX-UHFFFAOYSA-N
XLogP2.63
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.63
H-Bond Donors ≤ 53
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

4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4936070
propyl 4-[2-oxo-2-[2-[[4-oxo-4-(2-phenylethoxy)butanoyl]carbamothioyl]hydrazinyl]ethoxy]benzoate
CID 4928162
3-phenylpropyl 5-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioylamino]-5-oxopentanoate
CID 4928270
1-methyl-3-[(4-phenylmethoxybenzoyl)amino]thiourea
CID 146584158
N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 4939052
2-methyl-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]propanamide
CID 4933372
propyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933739
propyl 4-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4933687
propyl 4-[[(4-anilino-4-oxobutanoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4933695
4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933343
3-phenylpropyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4935034
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-phenylacetamide
CID 4930298

Frequently Asked Questions

What is the IUPAC name of propyl 4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]butanoate?
The IUPAC name of propyl 4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]butanoate (CID 4933378) is propyl 4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]butanoate.
What is the SMILES notation for propyl 4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]butanoate?
The canonical SMILES for propyl 4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]butanoate is CCCOC(=O)CCC(=O)NC(=S)NNC(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of propyl 4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]butanoate?
The InChIKey is ABPJMTWERPVBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-2-14-29-20(27)13-12-19(26)23-22(31)25-24-21(28)17-8-10-18(11-9-17)30-15-16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3,(H,24,28)(H2,23,25,26,31).
What are the key properties of propyl 4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]butanoate?
propyl 4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]butanoate has a molecular weight of 443.53 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]butanoate is sourced from PubChem (CID 4933378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).