4-(4-tert-butylphenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]butanamide

C21H24Cl2N2O2S — CID 19188720

IUPAC4-(4-tert-butylphenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H24Cl2N2O2S/c1-21(2,3)14-6-9-16(10-7-14)27-12-4-5-19(26)25-20(28)24-15-8-11-17(22)18(23)13-15/h6-11,13H,4-5,12H2,1-3H3,(H2,24,25,26,28)
InChIKeyXPFSSVLIFYJSML-UHFFFAOYSA-N
MW439.41 g/mol
LogP5.96
Rot. Bonds6

About 4-(4-tert-butylphenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]butanamide

4-(4-tert-butylphenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]butanamide (PubChem CID 19188720) has the molecular formula C21H24Cl2N2O2S and a molecular weight of 439.41 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]butanamide.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]butanamide
PubChem CID19188720
Molecular FormulaC21H24Cl2N2O2S
Molecular Weight439.41 g/mol
Exact Mass438.09
IUPAC Name4-(4-tert-butylphenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H24Cl2N2O2S/c1-21(2,3)14-6-9-16(10-7-14)27-12-4-5-19(26)25-20(28)24-15-8-11-17(22)18(23)13-15/h6-11,13H,4-5,12H2,1-3H3,(H2,24,25,26,28)
InChIKeyXPFSSVLIFYJSML-UHFFFAOYSA-N
XLogP5.96
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-tert-butylphenoxy)-N-(3,4-dichlorophenyl)butanamide
CID 19173834
N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188389
methyl 4-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]benzoate
CID 19188696
4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide
CID 19188759
4-(4-tert-butylphenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
CID 19188688
N-[(3,4-dimethylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
CID 19188536
4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide
CID 19188819
4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide
CID 17340529
N-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide
CID 4512219
2-(4-bromophenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]acetamide
CID 3342562
N-(4-butoxyphenyl)-4-(4-tert-butylphenoxy)butanamide
CID 19173570
N-[(3,5-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188390

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]butanamide?
The IUPAC name of 4-(4-tert-butylphenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]butanamide (CID 19188720) is 4-(4-tert-butylphenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]butanamide.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]butanamide?
The canonical SMILES for 4-(4-tert-butylphenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]butanamide is CC(C)(C)c1ccc(OCCCC(=O)NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]butanamide?
The InChIKey is XPFSSVLIFYJSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O2S/c1-21(2,3)14-6-9-16(10-7-14)27-12-4-5-19(26)25-20(28)24-15-8-11-17(22)18(23)13-15/h6-11,13H,4-5,12H2,1-3H3,(H2,24,25,26,28).
What are the key properties of 4-(4-tert-butylphenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]butanamide?
4-(4-tert-butylphenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]butanamide has a molecular weight of 439.41 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]butanamide is sourced from PubChem (CID 19188720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).