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

C20H23BrN2O3S — CID 5090220

IUPACN-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(4-tert-butylphenoxy)acetamide
SMILESCOc1ccc(NC(=S)NC(=O)COc2ccc(C(C)(C)C)cc2)cc1Br
InChIInChI=1S/C20H23BrN2O3S/c1-20(2,3)13-5-8-15(9-6-13)26-12-18(24)23-19(27)22-14-7-10-17(25-4)16(21)11-14/h5-11H,12H2,1-4H3,(H2,22,23,24,27)
InChIKeyDTPMITBQIQDNEC-UHFFFAOYSA-N
MW451.39 g/mol
LogP4.65
Rot. Bonds5

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

N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(4-tert-butylphenoxy)acetamide (PubChem CID 5090220) has the molecular formula C20H23BrN2O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(4-tert-butylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(4-tert-butylphenoxy)acetamide
PubChem CID5090220
Molecular FormulaC20H23BrN2O3S
Molecular Weight451.39 g/mol
Exact Mass450.06
IUPAC NameN-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(4-tert-butylphenoxy)acetamide
SMILESCOc1ccc(NC(=S)NC(=O)COc2ccc(C(C)(C)C)cc2)cc1Br
InChIInChI=1S/C20H23BrN2O3S/c1-20(2,3)13-5-8-15(9-6-13)26-12-18(24)23-19(27)22-14-7-10-17(25-4)16(21)11-14/h5-11H,12H2,1-4H3,(H2,22,23,24,27)
InChIKeyDTPMITBQIQDNEC-UHFFFAOYSA-N
XLogP4.65
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 54.65
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-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide
CID 5259055
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 5090214
2-(4-tert-butylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide
CID 5118089
N-(3-amino-4-methoxyphenyl)-2-(4-tert-butylphenoxy)acetamide
CID 50878680
4-[2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 5167547
3-bromo-4-methoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17097766
5-bromo-2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 4514200
N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide
CID 1016462
4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 54781593
N-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide
CID 4512219
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide
CID 3341936
N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide
CID 1016495

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(4-tert-butylphenoxy)acetamide?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(4-tert-butylphenoxy)acetamide (CID 5090220) is N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(4-tert-butylphenoxy)acetamide.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(4-tert-butylphenoxy)acetamide?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(4-tert-butylphenoxy)acetamide is COc1ccc(NC(=S)NC(=O)COc2ccc(C(C)(C)C)cc2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(4-tert-butylphenoxy)acetamide?
The InChIKey is DTPMITBQIQDNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3S/c1-20(2,3)13-5-8-15(9-6-13)26-12-18(24)23-19(27)22-14-7-10-17(25-4)16(21)11-14/h5-11H,12H2,1-4H3,(H2,22,23,24,27).
What are the key properties of N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(4-tert-butylphenoxy)acetamide?
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(4-tert-butylphenoxy)acetamide has a molecular weight of 451.39 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(4-tert-butylphenoxy)acetamide is sourced from PubChem (CID 5090220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).