propan-2-yl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate

C21H24N2O4S — CID 19188376

IUPACpropan-2-yl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=S)NC(=O)CCCOc2ccccc2)cc1
InChIInChI=1S/C21H24N2O4S/c1-15(2)27-20(25)16-10-12-17(13-11-16)22-21(28)23-19(24)9-6-14-26-18-7-4-3-5-8-18/h3-5,7-8,10-13,15H,6,9,14H2,1-2H3,(H2,22,23,24,28)
InChIKeyIALBWHYSFCBRQH-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.92
Rot. Bonds8

About propan-2-yl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate

propan-2-yl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate (PubChem CID 19188376) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is propan-2-yl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate
PubChem CID19188376
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Namepropan-2-yl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=S)NC(=O)CCCOc2ccccc2)cc1
InChIInChI=1S/C21H24N2O4S/c1-15(2)27-20(25)16-10-12-17(13-11-16)22-21(28)23-19(24)9-6-14-26-18-7-4-3-5-8-18/h3-5,7-8,10-13,15H,6,9,14H2,1-2H3,(H2,22,23,24,28)
InChIKeyIALBWHYSFCBRQH-UHFFFAOYSA-N
XLogP3.92
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.92
H-Bond Donors ≤ 52
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 propan-2-yl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate 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

propan-2-yl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 2185773
propan-2-yl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 19187874
pentyl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate
CID 19188377
N-[[4-(dimethylamino)phenyl]carbamothioyl]-4-phenoxybutanamide
CID 19188429
methyl 4-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]benzoate
CID 19188696
propan-2-yl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate
CID 19189097
methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 692113
ethyl 4-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188836
N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188389
N-[(3,5-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188390
4-phenoxy-N-[(4-piperidin-1-ylphenyl)carbamothioyl]butanamide
CID 19188430
methyl 4-(pentanoylcarbamothioylamino)benzoate
CID 4925700

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate?
The IUPAC name of propan-2-yl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate (CID 19188376) is propan-2-yl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate.
What is the SMILES notation for propan-2-yl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate?
The canonical SMILES for propan-2-yl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate is CC(C)OC(=O)c1ccc(NC(=S)NC(=O)CCCOc2ccccc2)cc1.
What is the InChIKey of propan-2-yl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate?
The InChIKey is IALBWHYSFCBRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-15(2)27-20(25)16-10-12-17(13-11-16)22-21(28)23-19(24)9-6-14-26-18-7-4-3-5-8-18/h3-5,7-8,10-13,15H,6,9,14H2,1-2H3,(H2,22,23,24,28).
What are the key properties of propan-2-yl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate?
propan-2-yl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate has a molecular weight of 400.50 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate is sourced from PubChem (CID 19188376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).