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

C13H17N3O3S — CID 4922707

IUPACN-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)NNC(=O)COc1ccc(C)cc1C
InChIInChI=1S/C13H17N3O3S/c1-8-4-5-11(9(2)6-8)19-7-12(18)15-16-13(20)14-10(3)17/h4-6H,7H2,1-3H3,(H,15,18)(H2,14,16,17,20)
InChIKeyQUVJVQYPAGBQJT-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.72
Rot. Bonds3

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

N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]acetamide (PubChem CID 4922707) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]acetamide
PubChem CID4922707
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC NameN-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)NNC(=O)COc1ccc(C)cc1C
InChIInChI=1S/C13H17N3O3S/c1-8-4-5-11(9(2)6-8)19-7-12(18)15-16-13(20)14-10(3)17/h4-6H,7H2,1-3H3,(H,15,18)(H2,14,16,17,20)
InChIKeyQUVJVQYPAGBQJT-UHFFFAOYSA-N
XLogP0.72
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.72
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-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954150
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4504677
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952322
1-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea
CID 5157569
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
CID 17074115
(E)-3-(2-chlorophenyl)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 6134653
(E)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227619
2-(2,4-dimethylphenoxy)-N-methylacetamide
CID 965410
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
CID 17343147
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-pentoxybenzamide
CID 4947294
2-(2,4-dimethylphenoxy)-N'-[2-(2-methoxyphenoxy)acetyl]acetohydrazide
CID 4500297
N'-[2-(2,4-dimethylphenoxy)acetyl]-3,5-dimethylbenzohydrazide
CID 912611

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The IUPAC name of N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]acetamide (CID 4922707) is N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]acetamide.
What is the SMILES notation for N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The canonical SMILES for N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]acetamide is CC(=O)NC(=S)NNC(=O)COc1ccc(C)cc1C.
What is the InChIKey of N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The InChIKey is QUVJVQYPAGBQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-8-4-5-11(9(2)6-8)19-7-12(18)15-16-13(20)14-10(3)17/h4-6H,7H2,1-3H3,(H,15,18)(H2,14,16,17,20).
What are the key properties of N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]acetamide?
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]acetamide has a molecular weight of 295.36 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]acetamide is sourced from PubChem (CID 4922707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).