N-(4-morpholin-4-ylphenyl)-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzenecarbothioamide

C34H36N2O3S — CID 59829893

IUPACN-(4-morpholin-4-ylphenyl)-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzenecarbothioamide
SMILESCC(C)c1cc(C(=S)Nc2ccc(N3CCOCC3)cc2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C34H36N2O3S/c1-25(2)30-21-31(34(40)35-28-13-15-29(16-14-28)36-17-19-37-20-18-36)33(39-24-27-11-7-4-8-12-27)22-32(30)38-23-26-9-5-3-6-10-26/h3-16,21-22,25H,17-20,23-24H2,1-2H3,(H,35,40)
InChIKeyCBQLQUDPHXCVIT-UHFFFAOYSA-N
MW552.74 g/mol
LogP7.59
Rot. Bonds10

About N-(4-morpholin-4-ylphenyl)-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzenecarbothioamide

N-(4-morpholin-4-ylphenyl)-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzenecarbothioamide (PubChem CID 59829893) has the molecular formula C34H36N2O3S and a molecular weight of 552.74 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzenecarbothioamide.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzenecarbothioamide
PubChem CID59829893
Molecular FormulaC34H36N2O3S
Molecular Weight552.74 g/mol
Exact Mass552.24
IUPAC NameN-(4-morpholin-4-ylphenyl)-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzenecarbothioamide
SMILESCC(C)c1cc(C(=S)Nc2ccc(N3CCOCC3)cc2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C34H36N2O3S/c1-25(2)30-21-31(34(40)35-28-13-15-29(16-14-28)36-17-19-37-20-18-36)33(39-24-27-11-7-4-8-12-27)22-32(30)38-23-26-9-5-3-6-10-26/h3-16,21-22,25H,17-20,23-24H2,1-2H3,(H,35,40)
InChIKeyCBQLQUDPHXCVIT-UHFFFAOYSA-N
XLogP7.59
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.74
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(4-morpholin-4-ylphenyl)-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzenecarbothioamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzenecarbothioamide?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzenecarbothioamide (CID 59829893) is N-(4-morpholin-4-ylphenyl)-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzenecarbothioamide.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzenecarbothioamide?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzenecarbothioamide is CC(C)c1cc(C(=S)Nc2ccc(N3CCOCC3)cc2)c(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzenecarbothioamide?
The InChIKey is CBQLQUDPHXCVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O3S/c1-25(2)30-21-31(34(40)35-28-13-15-29(16-14-28)36-17-19-37-20-18-36)33(39-24-27-11-7-4-8-12-27)22-32(30)38-23-26-9-5-3-6-10-26/h3-16,21-22,25H,17-20,23-24H2,1-2H3,(H,35,40).
What are the key properties of N-(4-morpholin-4-ylphenyl)-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzenecarbothioamide?
N-(4-morpholin-4-ylphenyl)-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzenecarbothioamide has a molecular weight of 552.74 g/mol, XLogP of 7.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzenecarbothioamide is sourced from PubChem (CID 59829893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).