N-[3-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]phenyl]-2-methylpropanamide

C21H25N3O3S — CID 4307486

IUPACN-[3-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]phenyl]-2-methylpropanamide
SMILESCCc1ccc(OCC(=O)NC(=S)Nc2cccc(NC(=O)C(C)C)c2)cc1
InChIInChI=1S/C21H25N3O3S/c1-4-15-8-10-18(11-9-15)27-13-19(25)24-21(28)23-17-7-5-6-16(12-17)22-20(26)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,22,26)(H2,23,24,25,28)
InChIKeyQFIQBDLJMKPZDR-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.74
Rot. Bonds7

About N-[3-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]phenyl]-2-methylpropanamide

N-[3-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]phenyl]-2-methylpropanamide (PubChem CID 4307486) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[3-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]phenyl]-2-methylpropanamide
PubChem CID4307486
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[3-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]phenyl]-2-methylpropanamide
SMILESCCc1ccc(OCC(=O)NC(=S)Nc2cccc(NC(=O)C(C)C)c2)cc1
InChIInChI=1S/C21H25N3O3S/c1-4-15-8-10-18(11-9-15)27-13-19(25)24-21(28)23-17-7-5-6-16(12-17)22-20(26)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,22,26)(H2,23,24,25,28)
InChIKeyQFIQBDLJMKPZDR-UHFFFAOYSA-N
XLogP3.74
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5241566
N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 769592
2-methyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]propanamide
CID 26164125
N-[3-[[2-(3-methoxyphenoxy)acetyl]amino]phenyl]-2-methylpropanamide
CID 87016346
N-(3-carbamothioylphenyl)-2-(4-ethylphenoxy)acetamide
CID 39158590
N-[3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]phenyl]-2-methylpropanamide
CID 17189191
2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 17099676
2-(4-chlorophenoxy)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]acetamide
CID 1014420
1-(4-ethylphenyl)-3-[[2-(4-methoxyphenoxy)acetyl]amino]thiourea
CID 7988129
1-[[2-(4-ethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea
CID 3659337
N-[[4-[[2-(4-propan-2-ylphenoxy)acetyl]carbamothioylamino]phenyl]carbamothioyl]propanamide
CID 4635544
N-[3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide
CID 17189419

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]phenyl]-2-methylpropanamide (CID 4307486) is N-[3-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]phenyl]-2-methylpropanamide is CCc1ccc(OCC(=O)NC(=S)Nc2cccc(NC(=O)C(C)C)c2)cc1.
What is the InChIKey of N-[3-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]phenyl]-2-methylpropanamide?
The InChIKey is QFIQBDLJMKPZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-4-15-8-10-18(11-9-15)27-13-19(25)24-21(28)23-17-7-5-6-16(12-17)22-20(26)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,22,26)(H2,23,24,25,28).
What are the key properties of N-[3-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]phenyl]-2-methylpropanamide?
N-[3-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]phenyl]-2-methylpropanamide has a molecular weight of 399.52 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 4307486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).