5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide

C23H30N2O2S — CID 54783990

IUPAC5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide
SMILESCc1ccc(NC(=S)NC(=O)C(C)(C)CCCOc2cc(C)ccc2C)cc1
InChIInChI=1S/C23H30N2O2S/c1-16-8-11-19(12-9-16)24-22(28)25-21(26)23(4,5)13-6-14-27-20-15-17(2)7-10-18(20)3/h7-12,15H,6,13-14H2,1-5H3,(H2,24,25,26,28)
InChIKeyKEXLMYFVPYBWMW-UHFFFAOYSA-N
MW398.57 g/mol
LogP5.31
Rot. Bonds7

About 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide

5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide (PubChem CID 54783990) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide.

Molecular Properties

Compound Name5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide
PubChem CID54783990
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide
SMILESCc1ccc(NC(=S)NC(=O)C(C)(C)CCCOc2cc(C)ccc2C)cc1
InChIInChI=1S/C23H30N2O2S/c1-16-8-11-19(12-9-16)24-22(28)25-21(26)23(4,5)13-6-14-27-20-15-17(2)7-10-18(20)3/h7-12,15H,6,13-14H2,1-5H3,(H2,24,25,26,28)
InChIKeyKEXLMYFVPYBWMW-UHFFFAOYSA-N
XLogP5.31
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.31
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

N-[(4-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784140
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide
CID 54784247
N-[(4-anilinophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784018
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
N-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784259
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]pentanamide
CID 54784326
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pentanamide
CID 54784043
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 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide?
The IUPAC name of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide (CID 54783990) is 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide.
What is the SMILES notation for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide?
The canonical SMILES for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide is Cc1ccc(NC(=S)NC(=O)C(C)(C)CCCOc2cc(C)ccc2C)cc1.
What is the InChIKey of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide?
The InChIKey is KEXLMYFVPYBWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-16-8-11-19(12-9-16)24-22(28)25-21(26)23(4,5)13-6-14-27-20-15-17(2)7-10-18(20)3/h7-12,15H,6,13-14H2,1-5H3,(H2,24,25,26,28).
What are the key properties of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide?
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide has a molecular weight of 398.57 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide is sourced from PubChem (CID 54783990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).