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

C11H12ClN3O3S — CID 4922767

IUPACN-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)NNC(=O)COc1ccccc1Cl
InChIInChI=1S/C11H12ClN3O3S/c1-7(16)13-11(19)15-14-10(17)6-18-9-5-3-2-4-8(9)12/h2-5H,6H2,1H3,(H,14,17)(H2,13,15,16,19)
InChIKeyXKIZDTWGWQBSST-UHFFFAOYSA-N
MW301.76 g/mol
LogP0.76
Rot. Bonds3

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

N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide (PubChem CID 4922767) has the molecular formula C11H12ClN3O3S and a molecular weight of 301.76 g/mol. Its IUPAC name is N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
PubChem CID4922767
Molecular FormulaC11H12ClN3O3S
Molecular Weight301.76 g/mol
Exact Mass301.03
IUPAC NameN-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)NNC(=O)COc1ccccc1Cl
InChIInChI=1S/C11H12ClN3O3S/c1-7(16)13-11(19)15-14-10(17)6-18-9-5-3-2-4-8(9)12/h2-5H,6H2,1H3,(H,14,17)(H2,13,15,16,19)
InChIKeyXKIZDTWGWQBSST-UHFFFAOYSA-N
XLogP0.76
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.76
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2-chlorophenoxy)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3378134
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4980812
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
CID 4927105
2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4504422
2-[2-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzamide
CID 9085660
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
CID 4506243
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 5181717
2-(2-chlorophenoxy)-N'-[2-(2-chlorophenoxy)acetyl]propanehydrazide
CID 4932286
2-(2-chlorophenoxy)-N-hydroxyacetamide
CID 95562486
2-(4-chlorophenoxy)-N'-[2-(2-chlorophenoxy)acetyl]acetohydrazide
CID 3372388
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293723

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide?
The IUPAC name of N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide (CID 4922767) is N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide.
What is the SMILES notation for N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide?
The canonical SMILES for N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide is CC(=O)NC(=S)NNC(=O)COc1ccccc1Cl.
What is the InChIKey of N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide?
The InChIKey is XKIZDTWGWQBSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3S/c1-7(16)13-11(19)15-14-10(17)6-18-9-5-3-2-4-8(9)12/h2-5H,6H2,1H3,(H,14,17)(H2,13,15,16,19).
What are the key properties of N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide?
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide has a molecular weight of 301.76 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide is sourced from PubChem (CID 4922767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).