4-(4-tert-butylphenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide

C23H30N2O4S — CID 19188688

IUPAC4-(4-tert-butylphenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
SMILESCOc1ccc(OC)c(NC(=S)NC(=O)CCCOc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C23H30N2O4S/c1-23(2,3)16-8-10-17(11-9-16)29-14-6-7-21(26)25-22(30)24-19-15-18(27-4)12-13-20(19)28-5/h8-13,15H,6-7,14H2,1-5H3,(H2,24,25,26,30)
InChIKeyODAVGVLXSJTNEW-UHFFFAOYSA-N
MW430.57 g/mol
LogP4.67
Rot. Bonds8

About 4-(4-tert-butylphenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide

4-(4-tert-butylphenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide (PubChem CID 19188688) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
PubChem CID19188688
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name4-(4-tert-butylphenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
SMILESCOc1ccc(OC)c(NC(=S)NC(=O)CCCOc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C23H30N2O4S/c1-23(2,3)16-8-10-17(11-9-16)29-14-6-7-21(26)25-22(30)24-19-15-18(27-4)12-13-20(19)28-5/h8-13,15H,6-7,14H2,1-5H3,(H2,24,25,26,30)
InChIKeyODAVGVLXSJTNEW-UHFFFAOYSA-N
XLogP4.67
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
CID 3250470
4-(4-tert-butylphenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]butanamide
CID 19188720
methyl 4-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]benzoate
CID 19188696
N-(2,5-dimethoxyphenyl)-3-(4-methoxyphenoxy)propanamide
CID 17034633
4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide
CID 19188759
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17112879
4-(4-chlorophenoxy)-N-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioyl]butanamide
CID 19188919
N-(5-tert-butyl-2-methoxyphenyl)-3-phenoxypropanamide
CID 4856932
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937376
4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide
CID 19188819
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(4-tert-butylphenoxy)acetamide
CID 5090220

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide?
The IUPAC name of 4-(4-tert-butylphenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide (CID 19188688) is 4-(4-tert-butylphenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide?
The canonical SMILES for 4-(4-tert-butylphenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide is COc1ccc(OC)c(NC(=S)NC(=O)CCCOc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide?
The InChIKey is ODAVGVLXSJTNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-23(2,3)16-8-10-17(11-9-16)29-14-6-7-21(26)25-22(30)24-19-15-18(27-4)12-13-20(19)28-5/h8-13,15H,6-7,14H2,1-5H3,(H2,24,25,26,30).
What are the key properties of 4-(4-tert-butylphenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide?
4-(4-tert-butylphenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide has a molecular weight of 430.57 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide is sourced from PubChem (CID 19188688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).