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

C18H18ClN3O5S — CID 3378134

IUPAC2-(2-chlorophenoxy)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCOc1ccc(OCC(=O)NNC(=S)NC(=O)COc2ccccc2Cl)cc1
InChIInChI=1S/C18H18ClN3O5S/c1-25-12-6-8-13(9-7-12)26-11-17(24)21-22-18(28)20-16(23)10-27-15-5-3-2-4-14(15)19/h2-9H,10-11H2,1H3,(H,21,24)(H2,20,22,23,28)
InChIKeyPZTWJLKFBPCVMT-UHFFFAOYSA-N
MW423.88 g/mol
LogP1.83
Rot. Bonds7

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

2-(2-chlorophenoxy)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide (PubChem CID 3378134) has the molecular formula C18H18ClN3O5S and a molecular weight of 423.88 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
PubChem CID3378134
Molecular FormulaC18H18ClN3O5S
Molecular Weight423.88 g/mol
Exact Mass423.07
IUPAC Name2-(2-chlorophenoxy)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCOc1ccc(OCC(=O)NNC(=S)NC(=O)COc2ccccc2Cl)cc1
InChIInChI=1S/C18H18ClN3O5S/c1-25-12-6-8-13(9-7-12)26-11-17(24)21-22-18(28)20-16(23)10-27-15-5-3-2-4-14(15)19/h2-9H,10-11H2,1H3,(H,21,24)(H2,20,22,23,28)
InChIKeyPZTWJLKFBPCVMT-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-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
CID 4506696
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922767
3-(2-chlorophenyl)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]propanamide
CID 17179466
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4980812
2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4980684
2-(4-chlorophenoxy)-N'-[2-(2-chlorophenoxy)acetyl]acetohydrazide
CID 3372388
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
CID 4506243
N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4512986
2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4504422
N'-[2-(2-chlorophenoxy)acetyl]-2-(4-fluorophenoxy)acetohydrazide
CID 2561230
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293723
2-(2-chlorophenoxy)-N-(naphthalen-2-ylcarbamothioyl)acetamide
CID 1016441

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide?
The IUPAC name of 2-(2-chlorophenoxy)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide (CID 3378134) is 2-(2-chlorophenoxy)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(2-chlorophenoxy)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(2-chlorophenoxy)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide is COc1ccc(OCC(=O)NNC(=S)NC(=O)COc2ccccc2Cl)cc1.
What is the InChIKey of 2-(2-chlorophenoxy)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide?
The InChIKey is PZTWJLKFBPCVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O5S/c1-25-12-6-8-13(9-7-12)26-11-17(24)21-22-18(28)20-16(23)10-27-15-5-3-2-4-14(15)19/h2-9H,10-11H2,1H3,(H,21,24)(H2,20,22,23,28).
What are the key properties of 2-(2-chlorophenoxy)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide?
2-(2-chlorophenoxy)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]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 2-(2-chlorophenoxy)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide is sourced from PubChem (CID 3378134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).