2-(4-tert-butylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide

C20H21N3O2S — CID 5118089

IUPAC2-(4-tert-butylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C20H21N3O2S/c1-20(2,3)15-7-9-17(10-8-15)25-13-18(24)23-19(26)22-16-6-4-5-14(11-16)12-21/h4-11H,13H2,1-3H3,(H2,22,23,24,26)
InChIKeyODRXWUHYORCYBE-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.75
Rot. Bonds4

About 2-(4-tert-butylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide

2-(4-tert-butylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide (PubChem CID 5118089) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide
PubChem CID5118089
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name2-(4-tert-butylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C20H21N3O2S/c1-20(2,3)15-7-9-17(10-8-15)25-13-18(24)23-19(26)22-16-6-4-5-14(11-16)12-21/h4-11H,13H2,1-3H3,(H2,22,23,24,26)
InChIKeyODRXWUHYORCYBE-UHFFFAOYSA-N
XLogP3.75
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide
CID 3342561
2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide
CID 5259055
2-(2-bromo-4-methylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide
CID 3291333
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(4-tert-butylphenoxy)acetamide
CID 5090220
N-(3-cyanophenyl)-2-(3,5-dimethoxyphenoxy)acetamide
CID 7713816
N-[(3-cyanophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952979
2-(4-tert-butylphenoxy)-N-(3-methoxyphenyl)acetamide
CID 710366
N-(3-cyanophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 798498
N-[(3-cyanophenyl)carbamothioyl]hexanamide
CID 4954024
N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 769592
N-(3-cyanophenyl)-2-(3,5-dimethylphenoxy)acetamide
CID 926866
2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 5118088

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide (CID 5118089) is 2-(4-tert-butylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide is CC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2cccc(C#N)c2)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide?
The InChIKey is ODRXWUHYORCYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-20(2,3)15-7-9-17(10-8-15)25-13-18(24)23-19(26)22-16-6-4-5-14(11-16)12-21/h4-11H,13H2,1-3H3,(H2,22,23,24,26).
What are the key properties of 2-(4-tert-butylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide?
2-(4-tert-butylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide has a molecular weight of 367.47 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide is sourced from PubChem (CID 5118089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).