N-butyl-2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide

C27H37N3O3S — CID 54784279

IUPACN-butyl-2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide
SMILESCCCCNC(=O)c1ccccc1NC(=S)NC(=O)C(C)(C)CCCOc1cc(C)ccc1C
InChIInChI=1S/C27H37N3O3S/c1-6-7-16-28-24(31)21-11-8-9-12-22(21)29-26(34)30-25(32)27(4,5)15-10-17-33-23-18-19(2)13-14-20(23)3/h8-9,11-14,18H,6-7,10,15-17H2,1-5H3,(H,28,31)(H2,29,30,32,34)
InChIKeyGHZDDUTZGKOTLQ-UHFFFAOYSA-N
MW483.68 g/mol
LogP5.53
Rot. Bonds11

About N-butyl-2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide

N-butyl-2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide (PubChem CID 54784279) has the molecular formula C27H37N3O3S and a molecular weight of 483.68 g/mol. Its IUPAC name is N-butyl-2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-butyl-2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide
PubChem CID54784279
Molecular FormulaC27H37N3O3S
Molecular Weight483.68 g/mol
Exact Mass483.26
IUPAC NameN-butyl-2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide
SMILESCCCCNC(=O)c1ccccc1NC(=S)NC(=O)C(C)(C)CCCOc1cc(C)ccc1C
InChIInChI=1S/C27H37N3O3S/c1-6-7-16-28-24(31)21-11-8-9-12-22(21)29-26(34)30-25(32)27(4,5)15-10-17-33-23-18-19(2)13-14-20(23)3/h8-9,11-14,18H,6-7,10,15-17H2,1-5H3,(H,28,31)(H2,29,30,32,34)
InChIKeyGHZDDUTZGKOTLQ-UHFFFAOYSA-N
XLogP5.53
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.68
LogP ≤ 55.53
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

2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 54784285
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)-N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpentanamide
CID 54784310
N-[(4-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784140
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
N-butyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 17149477
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
N-benzyl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide
CID 54784193
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-propylpentanamide
CID 54783506

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide?
The IUPAC name of N-butyl-2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide (CID 54784279) is N-butyl-2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-butyl-2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-butyl-2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide is CCCCNC(=O)c1ccccc1NC(=S)NC(=O)C(C)(C)CCCOc1cc(C)ccc1C.
What is the InChIKey of N-butyl-2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide?
The InChIKey is GHZDDUTZGKOTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3S/c1-6-7-16-28-24(31)21-11-8-9-12-22(21)29-26(34)30-25(32)27(4,5)15-10-17-33-23-18-19(2)13-14-20(23)3/h8-9,11-14,18H,6-7,10,15-17H2,1-5H3,(H,28,31)(H2,29,30,32,34).
What are the key properties of N-butyl-2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide?
N-butyl-2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide has a molecular weight of 483.68 g/mol, XLogP of 5.53, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 54784279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).