N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide

C18H18ClN3O5S — CID 4506696

IUPACN-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
SMILESCOc1ccccc1OCC(=O)NC(=S)NNC(=O)COc1ccccc1Cl
InChIInChI=1S/C18H18ClN3O5S/c1-25-14-8-4-5-9-15(14)27-10-16(23)20-18(28)22-21-17(24)11-26-13-7-3-2-6-12(13)19/h2-9H,10-11H2,1H3,(H,21,24)(H2,20,22,23,28)
InChIKeyBONIGKNXIQRXBF-UHFFFAOYSA-N
MW423.88 g/mol
LogP1.83
Rot. Bonds7

About N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide

N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide (PubChem CID 4506696) has the molecular formula C18H18ClN3O5S and a molecular weight of 423.88 g/mol. Its IUPAC name is N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
PubChem CID4506696
Molecular FormulaC18H18ClN3O5S
Molecular Weight423.88 g/mol
Exact Mass423.07
IUPAC NameN-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
SMILESCOc1ccccc1OCC(=O)NC(=S)NNC(=O)COc1ccccc1Cl
InChIInChI=1S/C18H18ClN3O5S/c1-25-14-8-4-5-9-15(14)27-10-16(23)20-18(28)22-21-17(24)11-26-13-7-3-2-6-12(13)19/h2-9H,10-11H2,1H3,(H,21,24)(H2,20,22,23,28)
InChIKeyBONIGKNXIQRXBF-UHFFFAOYSA-N
XLogP1.83
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 51.83
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-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
CID 4506243
2-(2-chlorophenoxy)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3378134
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293723
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922767
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4980812
2-(2-methoxyphenoxy)-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4506420
N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513307
2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4504422
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
CID 4927105
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 5181717
methyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 5254098
2-(4-bromo-2-chlorophenoxy)-N'-[2-(2-methoxyphenoxy)acetyl]acetohydrazide
CID 4633037

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide?
The IUPAC name of N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide (CID 4506696) is N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide?
The canonical SMILES for N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide is COc1ccccc1OCC(=O)NC(=S)NNC(=O)COc1ccccc1Cl.
What is the InChIKey of N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide?
The InChIKey is BONIGKNXIQRXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O5S/c1-25-14-8-4-5-9-15(14)27-10-16(23)20-18(28)22-21-17(24)11-26-13-7-3-2-6-12(13)19/h2-9H,10-11H2,1H3,(H,21,24)(H2,20,22,23,28).
What are the key properties of N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide?
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide has a molecular weight of 423.88 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide is sourced from PubChem (CID 4506696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).