N-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide

C24H31N3O3S — CID 54784259

IUPACN-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
SMILESCC(=O)Nc1cccc(NC(=S)NC(=O)C(C)(C)CCCOc2cc(C)ccc2C)c1
InChIInChI=1S/C24H31N3O3S/c1-16-10-11-17(2)21(14-16)30-13-7-12-24(4,5)22(29)27-23(31)26-20-9-6-8-19(15-20)25-18(3)28/h6,8-11,14-15H,7,12-13H2,1-5H3,(H,25,28)(H2,26,27,29,31)
InChIKeyVGBHGRTUBHBPGR-UHFFFAOYSA-N
MW441.60 g/mol
LogP4.96
Rot. Bonds8

About N-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide

N-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide (PubChem CID 54784259) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide.

Molecular Properties

Compound NameN-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
PubChem CID54784259
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC NameN-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
SMILESCC(=O)Nc1cccc(NC(=S)NC(=O)C(C)(C)CCCOc2cc(C)ccc2C)c1
InChIInChI=1S/C24H31N3O3S/c1-16-10-11-17(2)21(14-16)30-13-7-12-24(4,5)22(29)27-23(31)26-20-9-6-8-19(15-20)25-18(3)28/h6,8-11,14-15H,7,12-13H2,1-5H3,(H,25,28)(H2,26,27,29,31)
InChIKeyVGBHGRTUBHBPGR-UHFFFAOYSA-N
XLogP4.96
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.96
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

N-[(4-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784140
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide
CID 54784258
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide
CID 54783990
N-[(4-anilinophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784018
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-benzyl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide
CID 54784193
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)carbamothioyl]pentanamide
CID 54784338
4-tert-butyl-N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]phenyl]benzamide
CID 54784256
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
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]pentanamide
CID 54784326

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?
The IUPAC name of N-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide (CID 54784259) is N-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide.
What is the SMILES notation for N-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?
The canonical SMILES for N-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide is CC(=O)Nc1cccc(NC(=S)NC(=O)C(C)(C)CCCOc2cc(C)ccc2C)c1.
What is the InChIKey of N-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?
The InChIKey is VGBHGRTUBHBPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-16-10-11-17(2)21(14-16)30-13-7-12-24(4,5)22(29)27-23(31)26-20-9-6-8-19(15-20)25-18(3)28/h6,8-11,14-15H,7,12-13H2,1-5H3,(H,25,28)(H2,26,27,29,31).
What are the key properties of N-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?
N-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide has a molecular weight of 441.60 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide is sourced from PubChem (CID 54784259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).