N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-iodobenzamide

C24H28IN3O4S — CID 21170925

IUPACN-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-iodobenzamide
SMILESCOc1cc(CN(C(=S)NC(=O)c2ccccc2I)C2CCCCC2)ccc1OCC(N)=O
InChIInChI=1S/C24H28IN3O4S/c1-31-21-13-16(11-12-20(21)32-15-22(26)29)14-28(17-7-3-2-4-8-17)24(33)27-23(30)18-9-5-6-10-19(18)25/h5-6,9-13,17H,2-4,7-8,14-15H2,1H3,(H2,26,29)(H,27,30,33)
InChIKeyYHJWOTBSAFWGFD-UHFFFAOYSA-N
MW581.48 g/mol
LogP4.01
Rot. Bonds8

About N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-iodobenzamide

N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-iodobenzamide (PubChem CID 21170925) has the molecular formula C24H28IN3O4S and a molecular weight of 581.48 g/mol. Its IUPAC name is N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-iodobenzamide
PubChem CID21170925
Molecular FormulaC24H28IN3O4S
Molecular Weight581.48 g/mol
Exact Mass581.08
IUPAC NameN-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-iodobenzamide
SMILESCOc1cc(CN(C(=S)NC(=O)c2ccccc2I)C2CCCCC2)ccc1OCC(N)=O
InChIInChI=1S/C24H28IN3O4S/c1-31-21-13-16(11-12-20(21)32-15-22(26)29)14-28(17-7-3-2-4-8-17)24(33)27-23(30)18-9-5-6-10-19(18)25/h5-6,9-13,17H,2-4,7-8,14-15H2,1H3,(H2,26,29)(H,27,30,33)
InChIKeyYHJWOTBSAFWGFD-UHFFFAOYSA-N
XLogP4.01
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.48
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-iodobenzamide 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

N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-(4-chlorophenyl)acetamide
CID 23100452
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-4-propoxybenzamide
CID 23101370
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-2-chloro-N-cyclohexylbenzamide
CID 22779364
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N-cyclohexyl-3-methylbutanamide
CID 19629245
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N-cyclohexylhexanamide
CID 19630167
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N-cyclohexyl-3-methoxybenzamide
CID 22778466
2-[4-[[cyclohexyl-[2-(2-nitrophenoxy)acetyl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 23096806
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-3-chloro-N-cyclohexylbenzamide
CID 22779363
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N-cyclohexyl-3-ethoxybenzamide
CID 22781242
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-3,5-dibromo-N-cyclohexyl-2-methoxybenzamide
CID 21171013
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N-cyclohexyl-3-propoxybenzamide
CID 22783057
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N-cyclohexyl-3-(2-methylpropoxy)benzamide
CID 23096416

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-iodobenzamide?
The IUPAC name of N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-iodobenzamide (CID 21170925) is N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-iodobenzamide.
What is the SMILES notation for N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-iodobenzamide?
The canonical SMILES for N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-iodobenzamide is COc1cc(CN(C(=S)NC(=O)c2ccccc2I)C2CCCCC2)ccc1OCC(N)=O.
What is the InChIKey of N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-iodobenzamide?
The InChIKey is YHJWOTBSAFWGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28IN3O4S/c1-31-21-13-16(11-12-20(21)32-15-22(26)29)14-28(17-7-3-2-4-8-17)24(33)27-23(30)18-9-5-6-10-19(18)25/h5-6,9-13,17H,2-4,7-8,14-15H2,1H3,(H2,26,29)(H,27,30,33).
What are the key properties of N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-iodobenzamide?
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-iodobenzamide has a molecular weight of 581.48 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-iodobenzamide is sourced from PubChem (CID 21170925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).