2-(4-tert-butylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide

C21H25N3O3S — CID 5161899

IUPAC2-(4-tert-butylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
SMILESCc1ccccc1C(=O)NNC(=S)NC(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25N3O3S/c1-14-7-5-6-8-17(14)19(26)23-24-20(28)22-18(25)13-27-16-11-9-15(10-12-16)21(2,3)4/h5-12H,13H2,1-4H3,(H,23,26)(H2,22,24,25,28)
InChIKeyASRKRBMYLFBZDK-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.01
Rot. Bonds4

About 2-(4-tert-butylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide

2-(4-tert-butylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide (PubChem CID 5161899) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
PubChem CID5161899
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name2-(4-tert-butylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
SMILESCc1ccccc1C(=O)NNC(=S)NC(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25N3O3S/c1-14-7-5-6-8-17(14)19(26)23-24-20(28)22-18(25)13-27-16-11-9-15(10-12-16)21(2,3)4/h5-12H,13H2,1-4H3,(H,23,26)(H2,22,24,25,28)
InChIKeyASRKRBMYLFBZDK-UHFFFAOYSA-N
XLogP3.01
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
CID 5170367
2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 5118088
N'-[2-(4-methoxyphenoxy)acetyl]-2-methylbenzohydrazide
CID 732287
2-(4-bromo-2-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
CID 3486933
2-(2-bromo-4-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
CID 4503887
4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3378124
4-[2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 5167547
4-tert-butyl-N'-[2-(4-tert-butylphenoxy)acetyl]benzohydrazide
CID 3311747
N-[(2-methylphenyl)carbamothioyl]-2-[4-[2-[(2-methylphenyl)carbamothioylamino]-2-oxoethoxy]phenoxy]acetamide
CID 3644357
N-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide
CID 4930950
N'-[2-(4-tert-butylphenoxy)propanoyl]-2-methylbenzohydrazide
CID 17046473
2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide
CID 5259055

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide (CID 5161899) is 2-(4-tert-butylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide is Cc1ccccc1C(=O)NNC(=S)NC(=O)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide?
The InChIKey is ASRKRBMYLFBZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-14-7-5-6-8-17(14)19(26)23-24-20(28)22-18(25)13-27-16-11-9-15(10-12-16)21(2,3)4/h5-12H,13H2,1-4H3,(H,23,26)(H2,22,24,25,28).
What are the key properties of 2-(4-tert-butylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide?
2-(4-tert-butylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide has a molecular weight of 399.52 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide is sourced from PubChem (CID 5161899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).