propyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate

C19H27N3O4S — CID 17195372

IUPACpropyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCCCNC(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OCCC)cc1
InChIInChI=1S/C19H27N3O4S/c1-3-5-12-20-18(25)14-6-8-15(9-7-14)21-19(27)22-16(23)10-11-17(24)26-13-4-2/h6-9H,3-5,10-13H2,1-2H3,(H,20,25)(H2,21,22,23,27)
InChIKeyYBRPKIMJFVZLGS-UHFFFAOYSA-N
MW393.51 g/mol
LogP2.76
Rot. Bonds10

About propyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate

propyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 17195372) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is propyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID17195372
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Namepropyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCCCNC(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OCCC)cc1
InChIInChI=1S/C19H27N3O4S/c1-3-5-12-20-18(25)14-6-8-15(9-7-14)21-19(27)22-16(23)10-11-17(24)26-13-4-2/h6-9H,3-5,10-13H2,1-2H3,(H,20,25)(H2,21,22,23,27)
InChIKeyYBRPKIMJFVZLGS-UHFFFAOYSA-N
XLogP2.76
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.76
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'}

Analyze propyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17234537
propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4933456
N-(3-methoxypropyl)-4-(tetradecanoylcarbamothioylamino)benzamide
CID 54791193
3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17205323
3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17218457
propyl 4-oxo-4-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17205975
propyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate
CID 17252544
propyl 4-(tetradecanoylcarbamothioylamino)benzoate
CID 54791851
N-butyl-4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 17195445
propyl 4-(butanoylcarbamothioylamino)benzoate
CID 2187200
4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218467
propyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4950056

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of propyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate (CID 17195372) is propyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for propyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for propyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate is CCCCNC(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OCCC)cc1.
What is the InChIKey of propyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is YBRPKIMJFVZLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-3-5-12-20-18(25)14-6-8-15(9-7-14)21-19(27)22-16(23)10-11-17(24)26-13-4-2/h6-9H,3-5,10-13H2,1-2H3,(H,20,25)(H2,21,22,23,27).
What are the key properties of propyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
propyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 393.51 g/mol, XLogP of 2.76, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17195372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).