N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide

C18H17Cl2N3O5S — CID 4506243

IUPACN-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
SMILESCOc1ccccc1OCC(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N3O5S/c1-26-14-4-2-3-5-15(14)28-9-16(24)21-18(29)23-22-17(25)10-27-13-7-6-11(19)8-12(13)20/h2-8H,9-10H2,1H3,(H,22,25)(H2,21,23,24,29)
InChIKeyWYNHVINNZAUVPB-UHFFFAOYSA-N
MW458.32 g/mol
LogP2.48
Rot. Bonds7

About N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide

N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide (PubChem CID 4506243) has the molecular formula C18H17Cl2N3O5S and a molecular weight of 458.32 g/mol. Its IUPAC name is N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
PubChem CID4506243
Molecular FormulaC18H17Cl2N3O5S
Molecular Weight458.32 g/mol
Exact Mass457.03
IUPAC NameN-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
SMILESCOc1ccccc1OCC(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N3O5S/c1-26-14-4-2-3-5-15(14)28-9-16(24)21-18(29)23-22-17(25)10-27-13-7-6-11(19)8-12(13)20/h2-8H,9-10H2,1H3,(H,22,25)(H2,21,23,24,29)
InChIKeyWYNHVINNZAUVPB-UHFFFAOYSA-N
XLogP2.48
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
CID 4506696
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293723
2-(2,4-dichlorophenoxy)-N-(phenylcarbamothioyl)acetamide
CID 4630939
2-(2-methoxyphenoxy)-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4506420
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4980742
2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3491324
2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3508978
2-(4-chloro-2-methylphenoxy)-N'-[2-(2-methoxyphenoxy)acetyl]acetohydrazide
CID 2545386
2-(2-chlorophenoxy)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3378134
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4980812
2-(2,4-dichlorophenoxy)-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 26268404
N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513307

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide?
The IUPAC name of N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide (CID 4506243) is N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide?
The canonical SMILES for N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide is COc1ccccc1OCC(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide?
The InChIKey is WYNHVINNZAUVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O5S/c1-26-14-4-2-3-5-15(14)28-9-16(24)21-18(29)23-22-17(25)10-27-13-7-6-11(19)8-12(13)20/h2-8H,9-10H2,1H3,(H,22,25)(H2,21,23,24,29).
What are the key properties of N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide?
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide has a molecular weight of 458.32 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide is sourced from PubChem (CID 4506243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).