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

C29H42N2O3S — CID 54784310

IUPAC5-(2,5-dimethylphenoxy)-N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpentanamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)C(C)(C)CCCOc2cc(C)ccc2C)cc1
InChIInChI=1S/C29H42N2O3S/c1-6-7-8-9-10-19-33-25-16-14-24(15-17-25)30-28(35)31-27(32)29(4,5)18-11-20-34-26-21-22(2)12-13-23(26)3/h12-17,21H,6-11,18-20H2,1-5H3,(H2,30,31,32,35)
InChIKeyQBGDZIPOLOMDIE-UHFFFAOYSA-N
MW498.73 g/mol
LogP7.35
Rot. Bonds14

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

5-(2,5-dimethylphenoxy)-N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpentanamide (PubChem CID 54784310) has the molecular formula C29H42N2O3S and a molecular weight of 498.73 g/mol. Its IUPAC name is 5-(2,5-dimethylphenoxy)-N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpentanamide.

Molecular Properties

Compound Name5-(2,5-dimethylphenoxy)-N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpentanamide
PubChem CID54784310
Molecular FormulaC29H42N2O3S
Molecular Weight498.73 g/mol
Exact Mass498.29
IUPAC Name5-(2,5-dimethylphenoxy)-N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpentanamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)C(C)(C)CCCOc2cc(C)ccc2C)cc1
InChIInChI=1S/C29H42N2O3S/c1-6-7-8-9-10-19-33-25-16-14-24(15-17-25)30-28(35)31-27(32)29(4,5)18-11-20-34-26-21-22(2)12-13-23(26)3/h12-17,21H,6-11,18-20H2,1-5H3,(H2,30,31,32,35)
InChIKeyQBGDZIPOLOMDIE-UHFFFAOYSA-N
XLogP7.35
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.73
LogP ≤ 57.35
H-Bond Donors ≤ 52
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-prop-2-enoxyphenyl)carbamothioyl]pentanamide
CID 54784311
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-(3-phenylpropoxy)phenyl]carbamothioyl]pentanamide
CID 54784326
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
4-tert-butyl-N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]phenyl]benzamide
CID 54784256
N-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784259
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide
CID 54784258
N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 4951646
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenoxy)-N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpentanamide?
The IUPAC name of 5-(2,5-dimethylphenoxy)-N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpentanamide (CID 54784310) is 5-(2,5-dimethylphenoxy)-N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpentanamide.
What is the SMILES notation for 5-(2,5-dimethylphenoxy)-N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpentanamide?
The canonical SMILES for 5-(2,5-dimethylphenoxy)-N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpentanamide is CCCCCCCOc1ccc(NC(=S)NC(=O)C(C)(C)CCCOc2cc(C)ccc2C)cc1.
What is the InChIKey of 5-(2,5-dimethylphenoxy)-N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpentanamide?
The InChIKey is QBGDZIPOLOMDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O3S/c1-6-7-8-9-10-19-33-25-16-14-24(15-17-25)30-28(35)31-27(32)29(4,5)18-11-20-34-26-21-22(2)12-13-23(26)3/h12-17,21H,6-11,18-20H2,1-5H3,(H2,30,31,32,35).
What are the key properties of 5-(2,5-dimethylphenoxy)-N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpentanamide?
5-(2,5-dimethylphenoxy)-N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpentanamide has a molecular weight of 498.73 g/mol, XLogP of 7.35, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenoxy)-N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpentanamide is sourced from PubChem (CID 54784310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).