3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide

C29H32FN3O3S — CID 54784197

IUPAC3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2cccc(C(=O)Nc3ccc(F)cc3)c2)c1
InChIInChI=1S/C29H32FN3O3S/c1-19-9-10-20(2)25(17-19)36-16-6-15-29(3,4)27(35)33-28(37)32-24-8-5-7-21(18-24)26(34)31-23-13-11-22(30)12-14-23/h5,7-14,17-18H,6,15-16H2,1-4H3,(H,31,34)(H2,32,33,35,37)
InChIKeyMDBLWDPUTLPKDC-UHFFFAOYSA-N
MW521.66 g/mol
LogP6.39
Rot. Bonds9

About 3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide

3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide (PubChem CID 54784197) has the molecular formula C29H32FN3O3S and a molecular weight of 521.66 g/mol. Its IUPAC name is 3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
PubChem CID54784197
Molecular FormulaC29H32FN3O3S
Molecular Weight521.66 g/mol
Exact Mass521.21
IUPAC Name3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2cccc(C(=O)Nc3ccc(F)cc3)c2)c1
InChIInChI=1S/C29H32FN3O3S/c1-19-9-10-20(2)25(17-19)36-16-6-15-29(3,4)27(35)33-28(37)32-24-8-5-7-21(18-24)26(34)31-23-13-11-22(30)12-14-23/h5,7-14,17-18H,6,15-16H2,1-4H3,(H,31,34)(H2,32,33,35,37)
InChIKeyMDBLWDPUTLPKDC-UHFFFAOYSA-N
XLogP6.39
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 56.39
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

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-methylphenyl)carbamothioyl]pentanamide
CID 54783990
N-benzyl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide
CID 54784193
N-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784259
N-[(4-anilinophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784018
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-propan-2-yloxyphenyl)carbamothioyl]pentanamide
CID 54784338
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide
CID 54784247
5-(2,5-dimethylphenoxy)-N-(3-fluorophenyl)-2,2-dimethylpentanamide
CID 54788669
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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide?
The IUPAC name of 3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide (CID 54784197) is 3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide is Cc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2cccc(C(=O)Nc3ccc(F)cc3)c2)c1.
What is the InChIKey of 3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide?
The InChIKey is MDBLWDPUTLPKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O3S/c1-19-9-10-20(2)25(17-19)36-16-6-15-29(3,4)27(35)33-28(37)32-24-8-5-7-21(18-24)26(34)31-23-13-11-22(30)12-14-23/h5,7-14,17-18H,6,15-16H2,1-4H3,(H,31,34)(H2,32,33,35,37).
What are the key properties of 3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide?
3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide has a molecular weight of 521.66 g/mol, XLogP of 6.39, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 54784197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).