N-[(4-anilinophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide

C28H33N3O2S — CID 54784018

IUPACN-[(4-anilinophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2ccc(Nc3ccccc3)cc2)c1
InChIInChI=1S/C28H33N3O2S/c1-20-11-12-21(2)25(19-20)33-18-8-17-28(3,4)26(32)31-27(34)30-24-15-13-23(14-16-24)29-22-9-6-5-7-10-22/h5-7,9-16,19,29H,8,17-18H2,1-4H3,(H2,30,31,32,34)
InChIKeyZTKFPTOXTKHPDM-UHFFFAOYSA-N
MW475.66 g/mol
LogP6.75
Rot. Bonds9

About N-[(4-anilinophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide

N-[(4-anilinophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide (PubChem CID 54784018) has the molecular formula C28H33N3O2S and a molecular weight of 475.66 g/mol. Its IUPAC name is N-[(4-anilinophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide.

Molecular Properties

Compound NameN-[(4-anilinophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
PubChem CID54784018
Molecular FormulaC28H33N3O2S
Molecular Weight475.66 g/mol
Exact Mass475.23
IUPAC NameN-[(4-anilinophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2ccc(Nc3ccccc3)cc2)c1
InChIInChI=1S/C28H33N3O2S/c1-20-11-12-21(2)25(19-20)33-18-8-17-28(3,4)26(32)31-27(34)30-24-15-13-23(14-16-24)29-22-9-6-5-7-10-22/h5-7,9-16,19,29H,8,17-18H2,1-4H3,(H2,30,31,32,34)
InChIKeyZTKFPTOXTKHPDM-UHFFFAOYSA-N
XLogP6.75
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.66
LogP ≤ 56.75
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-(3-phenylpropoxy)phenyl]carbamothioyl]pentanamide
CID 54784326
N-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784259
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide
CID 54784247
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-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide
CID 54784258
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
3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 54784197
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784163

Frequently Asked Questions

What is the IUPAC name of N-[(4-anilinophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?
The IUPAC name of N-[(4-anilinophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide (CID 54784018) is N-[(4-anilinophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide.
What is the SMILES notation for N-[(4-anilinophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?
The canonical SMILES for N-[(4-anilinophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide is Cc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2ccc(Nc3ccccc3)cc2)c1.
What is the InChIKey of N-[(4-anilinophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?
The InChIKey is ZTKFPTOXTKHPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2S/c1-20-11-12-21(2)25(19-20)33-18-8-17-28(3,4)26(32)31-27(34)30-24-15-13-23(14-16-24)29-22-9-6-5-7-10-22/h5-7,9-16,19,29H,8,17-18H2,1-4H3,(H2,30,31,32,34).
What are the key properties of N-[(4-anilinophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?
N-[(4-anilinophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide has a molecular weight of 475.66 g/mol, XLogP of 6.75, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-anilinophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide is sourced from PubChem (CID 54784018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).