N-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide

C23H28ClN3O3S — CID 4512219

IUPACN-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C23H28ClN3O3S/c1-5-6-20(28)25-16-9-12-18(24)19(13-16)26-22(31)27-21(29)14-30-17-10-7-15(8-11-17)23(2,3)4/h7-13H,5-6,14H2,1-4H3,(H,25,28)(H2,26,27,29,31)
InChIKeyFUYGNYWPMATEEP-UHFFFAOYSA-N
MW462.02 g/mol
LogP5.27
Rot. Bonds7

About N-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide

N-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide (PubChem CID 4512219) has the molecular formula C23H28ClN3O3S and a molecular weight of 462.02 g/mol. Its IUPAC name is N-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide.

Molecular Properties

Compound NameN-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide
PubChem CID4512219
Molecular FormulaC23H28ClN3O3S
Molecular Weight462.02 g/mol
Exact Mass461.15
IUPAC NameN-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C23H28ClN3O3S/c1-5-6-20(28)25-16-9-12-18(24)19(13-16)26-22(31)27-21(29)14-30-17-10-7-15(8-11-17)23(2,3)4/h7-13H,5-6,14H2,1-4H3,(H,25,28)(H2,26,27,29,31)
InChIKeyFUYGNYWPMATEEP-UHFFFAOYSA-N
XLogP5.27
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.02
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-3-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]phenyl]butanamide
CID 4512216
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-hexoxybenzamide
CID 17174639
N-[4-chloro-3-[[2-(3,4-dichlorophenoxy)acetyl]amino]phenyl]butanamide
CID 112827932
N-[3-[2-(4-tert-butylphenoxy)propanoylamino]-4-chlorophenyl]butanamide
CID 17174596
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 17115688
4-(4-tert-butylphenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]butanamide
CID 19188720
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide
CID 4510137
4-[2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 5167547
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide
CID 17174622
N-[4-chloro-3-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]butanamide
CID 54786752
2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide
CID 5259055
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(4-tert-butylphenoxy)acetamide
CID 5090220

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide?
The IUPAC name of N-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide (CID 4512219) is N-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide.
What is the SMILES notation for N-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide?
The canonical SMILES for N-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide is CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of N-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide?
The InChIKey is FUYGNYWPMATEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3S/c1-5-6-20(28)25-16-9-12-18(24)19(13-16)26-22(31)27-21(29)14-30-17-10-7-15(8-11-17)23(2,3)4/h7-13H,5-6,14H2,1-4H3,(H,25,28)(H2,26,27,29,31).
What are the key properties of N-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide?
N-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide has a molecular weight of 462.02 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide is sourced from PubChem (CID 4512219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).