[3-(3,4-dimethylphenyl)-1-[[3-methoxy-4-(methoxymethoxy)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate

C27H38N2O5S — CID 22507392

IUPAC[3-(3,4-dimethylphenyl)-1-[[3-methoxy-4-(methoxymethoxy)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
SMILESCOCOc1ccc(CNC(=S)NC(CCc2ccc(C)c(C)c2)OC(=O)C(C)(C)C)cc1OC
InChIInChI=1S/C27H38N2O5S/c1-18-8-9-20(14-19(18)2)11-13-24(34-25(30)27(3,4)5)29-26(35)28-16-21-10-12-22(33-17-31-6)23(15-21)32-7/h8-10,12,14-15,24H,11,13,16-17H2,1-7H3,(H2,28,29,35)
InChIKeyHAIWASIWTKAVHL-UHFFFAOYSA-N
MW502.68 g/mol
LogP4.81
Rot. Bonds11

About [3-(3,4-dimethylphenyl)-1-[[3-methoxy-4-(methoxymethoxy)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate

[3-(3,4-dimethylphenyl)-1-[[3-methoxy-4-(methoxymethoxy)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate (PubChem CID 22507392) has the molecular formula C27H38N2O5S and a molecular weight of 502.68 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)-1-[[3-methoxy-4-(methoxymethoxy)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(3,4-dimethylphenyl)-1-[[3-methoxy-4-(methoxymethoxy)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
PubChem CID22507392
Molecular FormulaC27H38N2O5S
Molecular Weight502.68 g/mol
Exact Mass502.25
IUPAC Name[3-(3,4-dimethylphenyl)-1-[[3-methoxy-4-(methoxymethoxy)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
SMILESCOCOc1ccc(CNC(=S)NC(CCc2ccc(C)c(C)c2)OC(=O)C(C)(C)C)cc1OC
InChIInChI=1S/C27H38N2O5S/c1-18-8-9-20(14-19(18)2)11-13-24(34-25(30)27(3,4)5)29-26(35)28-16-21-10-12-22(33-17-31-6)23(15-21)32-7/h8-10,12,14-15,24H,11,13,16-17H2,1-7H3,(H2,28,29,35)
InChIKeyHAIWASIWTKAVHL-UHFFFAOYSA-N
XLogP4.81
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.68
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [3-(3,4-dimethylphenyl)-1-[[3-methoxy-4-(methoxymethoxy)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate 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

[3-(3,4-dimethylphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
CID 10115388
[(2R)-4-(3,4-dimethylphenyl)-2-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]butyl] 2,2-dimethylpropanoate
CID 92756444
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3611991
4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide
CID 54776796
[1-[carbamoyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
CID 22507327
[2-[[[4-(2-azidoethoxy)-3-methoxyphenyl]methoxycarbothioylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
CID 91429895
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
(2S)-2-amino-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methylbutanamide
CID 119283499
N-[3-(3,4-dimethylphenyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 143080123
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methylbutanamide
CID 80542148
3-iodo-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-4-methylbenzamide
CID 54777175
tert-butyl N-[[3-methoxy-4-[2-(methylamino)ethoxy]phenyl]methyl]carbamate
CID 10710098

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylphenyl)-1-[[3-methoxy-4-(methoxymethoxy)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(3,4-dimethylphenyl)-1-[[3-methoxy-4-(methoxymethoxy)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate (CID 22507392) is [3-(3,4-dimethylphenyl)-1-[[3-methoxy-4-(methoxymethoxy)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(3,4-dimethylphenyl)-1-[[3-methoxy-4-(methoxymethoxy)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(3,4-dimethylphenyl)-1-[[3-methoxy-4-(methoxymethoxy)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate is COCOc1ccc(CNC(=S)NC(CCc2ccc(C)c(C)c2)OC(=O)C(C)(C)C)cc1OC.
What is the InChIKey of [3-(3,4-dimethylphenyl)-1-[[3-methoxy-4-(methoxymethoxy)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
The InChIKey is HAIWASIWTKAVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O5S/c1-18-8-9-20(14-19(18)2)11-13-24(34-25(30)27(3,4)5)29-26(35)28-16-21-10-12-22(33-17-31-6)23(15-21)32-7/h8-10,12,14-15,24H,11,13,16-17H2,1-7H3,(H2,28,29,35).
What are the key properties of [3-(3,4-dimethylphenyl)-1-[[3-methoxy-4-(methoxymethoxy)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
[3-(3,4-dimethylphenyl)-1-[[3-methoxy-4-(methoxymethoxy)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate has a molecular weight of 502.68 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylphenyl)-1-[[3-methoxy-4-(methoxymethoxy)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 22507392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).