N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide

C20H22ClN3O5S — CID 17356149

IUPACN-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C20H22ClN3O5S/c1-13-11-14(7-8-16(13)21)29-12-18(25)23-24-20(30)22-19(26)15-5-3-4-6-17(15)28-10-9-27-2/h3-8,11H,9-10,12H2,1-2H3,(H,23,25)(H2,22,24,26,30)
InChIKeyIDIACVGUGPCHAO-UHFFFAOYSA-N
MW451.93 g/mol
LogP2.39
Rot. Bonds8

About N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide

N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide (PubChem CID 17356149) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
PubChem CID17356149
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC NameN-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C20H22ClN3O5S/c1-13-11-14(7-8-16(13)21)29-12-18(25)23-24-20(30)22-19(26)15-5-3-4-6-17(15)28-10-9-27-2/h3-8,11H,9-10,12H2,1-2H3,(H,23,25)(H2,22,24,26,30)
InChIKeyIDIACVGUGPCHAO-UHFFFAOYSA-N
XLogP2.39
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide 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

2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17356180
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356195
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123140
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-2-(2-methylpropoxy)benzohydrazide
CID 4945545
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949293
2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4941756
N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3546274
2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4980684
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123164
2-(3-methylbutoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4944753
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4980812
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The IUPAC name of N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide (CID 17356149) is N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide.
What is the SMILES notation for N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The canonical SMILES for N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide is COCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Cl)c(C)c1.
What is the InChIKey of N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The InChIKey is IDIACVGUGPCHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-13-11-14(7-8-16(13)21)29-12-18(25)23-24-20(30)22-19(26)15-5-3-4-6-17(15)28-10-9-27-2/h3-8,11H,9-10,12H2,1-2H3,(H,23,25)(H2,22,24,26,30).
What are the key properties of N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide has a molecular weight of 451.93 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17356149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).