ethyl 4-[[[(2R)-oxolan-2-yl]methyl-[(4-propan-2-ylphenyl)methyl]carbamothioyl]amino]benzoate

C25H32N2O3S — CID 40573406

IUPACethyl 4-[[[(2R)-oxolan-2-yl]methyl-[(4-propan-2-ylphenyl)methyl]carbamothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N(Cc2ccc(C(C)C)cc2)C[C@H]2CCCO2)cc1
InChIInChI=1S/C25H32N2O3S/c1-4-29-24(28)21-11-13-22(14-12-21)26-25(31)27(17-23-6-5-15-30-23)16-19-7-9-20(10-8-19)18(2)3/h7-14,18,23H,4-6,15-17H2,1-3H3,(H,26,31)/t23-/m1/s1
InChIKeyRUGUXEVMRSIMES-HSZRJFAPSA-N
MW440.61 g/mol
LogP5.36
Rot. Bonds8

About ethyl 4-[[[(2R)-oxolan-2-yl]methyl-[(4-propan-2-ylphenyl)methyl]carbamothioyl]amino]benzoate

ethyl 4-[[[(2R)-oxolan-2-yl]methyl-[(4-propan-2-ylphenyl)methyl]carbamothioyl]amino]benzoate (PubChem CID 40573406) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is ethyl 4-[[[(2R)-oxolan-2-yl]methyl-[(4-propan-2-ylphenyl)methyl]carbamothioyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[(2R)-oxolan-2-yl]methyl-[(4-propan-2-ylphenyl)methyl]carbamothioyl]amino]benzoate
PubChem CID40573406
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC Nameethyl 4-[[[(2R)-oxolan-2-yl]methyl-[(4-propan-2-ylphenyl)methyl]carbamothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N(Cc2ccc(C(C)C)cc2)C[C@H]2CCCO2)cc1
InChIInChI=1S/C25H32N2O3S/c1-4-29-24(28)21-11-13-22(14-12-21)26-25(31)27(17-23-6-5-15-30-23)16-19-7-9-20(10-8-19)18(2)3/h7-14,18,23H,4-6,15-17H2,1-3H3,(H,26,31)/t23-/m1/s1
InChIKeyRUGUXEVMRSIMES-HSZRJFAPSA-N
XLogP5.36
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[[[(2R)-oxolan-2-yl]methyl-[(4-propan-2-ylphenyl)methyl]carbamothioyl]amino]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

1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40560236
3-(4-ethylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510880
1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7961796
3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 40622198
3-(4-ethoxyphenyl)-1-[(2-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3276529
N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 42387343
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8680787
1-ethyl-1-(oxolan-2-ylmethyl)-3-phenylthiourea
CID 3350664
3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4189835
N-(oxolan-2-ylmethyl)-4-propan-2-yl-N-(thiophen-2-ylmethyl)benzamide
CID 55438197
3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4105893

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[(2R)-oxolan-2-yl]methyl-[(4-propan-2-ylphenyl)methyl]carbamothioyl]amino]benzoate?
The IUPAC name of ethyl 4-[[[(2R)-oxolan-2-yl]methyl-[(4-propan-2-ylphenyl)methyl]carbamothioyl]amino]benzoate (CID 40573406) is ethyl 4-[[[(2R)-oxolan-2-yl]methyl-[(4-propan-2-ylphenyl)methyl]carbamothioyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[[(2R)-oxolan-2-yl]methyl-[(4-propan-2-ylphenyl)methyl]carbamothioyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[[(2R)-oxolan-2-yl]methyl-[(4-propan-2-ylphenyl)methyl]carbamothioyl]amino]benzoate is CCOC(=O)c1ccc(NC(=S)N(Cc2ccc(C(C)C)cc2)C[C@H]2CCCO2)cc1.
What is the InChIKey of ethyl 4-[[[(2R)-oxolan-2-yl]methyl-[(4-propan-2-ylphenyl)methyl]carbamothioyl]amino]benzoate?
The InChIKey is RUGUXEVMRSIMES-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-4-29-24(28)21-11-13-22(14-12-21)26-25(31)27(17-23-6-5-15-30-23)16-19-7-9-20(10-8-19)18(2)3/h7-14,18,23H,4-6,15-17H2,1-3H3,(H,26,31)/t23-/m1/s1.
What are the key properties of ethyl 4-[[[(2R)-oxolan-2-yl]methyl-[(4-propan-2-ylphenyl)methyl]carbamothioyl]amino]benzoate?
ethyl 4-[[[(2R)-oxolan-2-yl]methyl-[(4-propan-2-ylphenyl)methyl]carbamothioyl]amino]benzoate has a molecular weight of 440.61 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[(2R)-oxolan-2-yl]methyl-[(4-propan-2-ylphenyl)methyl]carbamothioyl]amino]benzoate is sourced from PubChem (CID 40573406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).