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

C21H25N3O4S — CID 4952322

IUPACN-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OC(C)C)cc2)c(C)c1
InChIInChI=1S/C21H25N3O4S/c1-13(2)28-17-8-6-16(7-9-17)20(26)22-21(29)24-23-19(25)12-27-18-10-5-14(3)11-15(18)4/h5-11,13H,12H2,1-4H3,(H,23,25)(H2,22,24,26,29)
InChIKeySJRYEZSPEKBZJW-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.81
Rot. Bonds6

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

N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 4952322) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID4952322
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OC(C)C)cc2)c(C)c1
InChIInChI=1S/C21H25N3O4S/c1-13(2)28-17-8-6-16(7-9-17)20(26)22-21(29)24-23-19(25)12-27-18-10-5-14(3)11-15(18)4/h5-11,13H,12H2,1-4H3,(H,23,25)(H2,22,24,26,29)
InChIKeySJRYEZSPEKBZJW-UHFFFAOYSA-N
XLogP2.81
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-butan-2-yloxy-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17150185
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922707
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952364
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
CID 17074115
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
CID 17343147
N-[(butanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17340176
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142900
N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-4-propan-2-yloxybenzohydrazide
CID 4952125
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953177
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide
CID 5088862
N'-[2-(2,4-dimethylphenoxy)acetyl]-4-(2-methoxyethoxy)benzohydrazide
CID 17353575
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045980

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide (CID 4952322) is N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide is Cc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OC(C)C)cc2)c(C)c1.
What is the InChIKey of N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is SJRYEZSPEKBZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-13(2)28-17-8-6-16(7-9-17)20(26)22-21(29)24-23-19(25)12-27-18-10-5-14(3)11-15(18)4/h5-11,13H,12H2,1-4H3,(H,23,25)(H2,22,24,26,29).
What are the key properties of N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide?
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 415.52 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 4952322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).