propyl 4-oxo-4-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]butanoate

C20H27N3O5S — CID 17205975

IUPACpropyl 4-oxo-4-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]butanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)Nc1ccc(C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C20H27N3O5S/c1-2-11-28-18(25)10-9-17(24)23-20(29)22-15-7-5-14(6-8-15)19(26)21-13-16-4-3-12-27-16/h5-8,16H,2-4,9-13H2,1H3,(H,21,26)(H2,22,23,24,29)
InChIKeyXRMGKEYZLANSFT-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.14
Rot. Bonds9

About propyl 4-oxo-4-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]butanoate

propyl 4-oxo-4-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]butanoate (PubChem CID 17205975) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is propyl 4-oxo-4-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]butanoate.

Molecular Properties

Compound Namepropyl 4-oxo-4-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]butanoate
PubChem CID17205975
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Namepropyl 4-oxo-4-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]butanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)Nc1ccc(C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C20H27N3O5S/c1-2-11-28-18(25)10-9-17(24)23-20(29)22-15-7-5-14(6-8-15)19(26)21-13-16-4-3-12-27-16/h5-8,16H,2-4,9-13H2,1H3,(H,21,26)(H2,22,23,24,29)
InChIKeyXRMGKEYZLANSFT-UHFFFAOYSA-N
XLogP2.14
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl 4-oxo-4-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]butanoate with MolForge

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Related Compounds

methyl 4-oxo-4-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate
CID 42580218
4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42427582
propyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17195372
N-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylpropanoylcarbamothioylamino)benzamide
CID 7484812
4-(butanoylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 1292661
2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17234537
propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4933456
ethyl 4-oxo-4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate
CID 4958052
methyl N-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamate
CID 713163
N-(oxolan-2-ylmethyl)-4-[[2-(4-propoxyanilino)acetyl]amino]benzamide
CID 54822674
3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206006
5-bromo-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17205947

Frequently Asked Questions

What is the IUPAC name of propyl 4-oxo-4-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]butanoate?
The IUPAC name of propyl 4-oxo-4-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]butanoate (CID 17205975) is propyl 4-oxo-4-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]butanoate.
What is the SMILES notation for propyl 4-oxo-4-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]butanoate?
The canonical SMILES for propyl 4-oxo-4-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]butanoate is CCCOC(=O)CCC(=O)NC(=S)Nc1ccc(C(=O)NCC2CCCO2)cc1.
What is the InChIKey of propyl 4-oxo-4-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]butanoate?
The InChIKey is XRMGKEYZLANSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-2-11-28-18(25)10-9-17(24)23-20(29)22-15-7-5-14(6-8-15)19(26)21-13-16-4-3-12-27-16/h5-8,16H,2-4,9-13H2,1H3,(H,21,26)(H2,22,23,24,29).
What are the key properties of propyl 4-oxo-4-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]butanoate?
propyl 4-oxo-4-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]butanoate has a molecular weight of 421.52 g/mol, XLogP of 2.14, 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-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]butanoate is sourced from PubChem (CID 17205975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).