4-tert-butyl-N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]phenyl]benzamide

C33H41N3O3S — CID 54784256

IUPAC4-tert-butyl-N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]phenyl]benzamide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c1
InChIInChI=1S/C33H41N3O3S/c1-22-9-10-23(2)28(21-22)39-20-8-19-33(6,7)30(38)36-31(40)35-27-17-15-26(16-18-27)34-29(37)24-11-13-25(14-12-24)32(3,4)5/h9-18,21H,8,19-20H2,1-7H3,(H,34,37)(H2,35,36,38,40)
InChIKeyABYUIRBYMKKMEF-UHFFFAOYSA-N
MW559.78 g/mol
LogP7.55
Rot. Bonds9

About 4-tert-butyl-N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]phenyl]benzamide

4-tert-butyl-N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]phenyl]benzamide (PubChem CID 54784256) has the molecular formula C33H41N3O3S and a molecular weight of 559.78 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]phenyl]benzamide
PubChem CID54784256
Molecular FormulaC33H41N3O3S
Molecular Weight559.78 g/mol
Exact Mass559.29
IUPAC Name4-tert-butyl-N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]phenyl]benzamide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c1
InChIInChI=1S/C33H41N3O3S/c1-22-9-10-23(2)28(21-22)39-20-8-19-33(6,7)30(38)36-31(40)35-27-17-15-26(16-18-27)34-29(37)24-11-13-25(14-12-24)32(3,4)5/h9-18,21H,8,19-20H2,1-7H3,(H,34,37)(H2,35,36,38,40)
InChIKeyABYUIRBYMKKMEF-UHFFFAOYSA-N
XLogP7.55
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.78
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide
CID 54783990
N-[(4-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784140
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)carbamothioyl]pentanamide
CID 54784338
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide
CID 54784247
3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 54784197
N-[(4-anilinophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784018
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-prop-2-enoxyphenyl)carbamothioyl]pentanamide
CID 54784311
5-(2,5-dimethylphenoxy)-N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpentanamide
CID 54784310
N-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784259
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]pentanamide
CID 54784326
N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]acetamide
CID 54784135
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide
CID 54784258

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]phenyl]benzamide (CID 54784256) is 4-tert-butyl-N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]phenyl]benzamide is Cc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c1.
What is the InChIKey of 4-tert-butyl-N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]phenyl]benzamide?
The InChIKey is ABYUIRBYMKKMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O3S/c1-22-9-10-23(2)28(21-22)39-20-8-19-33(6,7)30(38)36-31(40)35-27-17-15-26(16-18-27)34-29(37)24-11-13-25(14-12-24)32(3,4)5/h9-18,21H,8,19-20H2,1-7H3,(H,34,37)(H2,35,36,38,40).
What are the key properties of 4-tert-butyl-N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]phenyl]benzamide?
4-tert-butyl-N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]phenyl]benzamide has a molecular weight of 559.78 g/mol, XLogP of 7.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 54784256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).