3-bromo-4-methyl-N-[[[2-(2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide

C20H22BrN3O3S — CID 3528224

IUPAC3-bromo-4-methyl-N-[[[2-(2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2C(C)C)cc1Br
InChIInChI=1S/C20H22BrN3O3S/c1-12(2)15-6-4-5-7-17(15)27-11-18(25)23-24-20(28)22-19(26)14-9-8-13(3)16(21)10-14/h4-10,12H,11H2,1-3H3,(H,23,25)(H2,22,24,26,28)
InChIKeyBURJADAMTXTKHM-UHFFFAOYSA-N
MW464.39 g/mol
LogP3.60
Rot. Bonds5

About 3-bromo-4-methyl-N-[[[2-(2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide

3-bromo-4-methyl-N-[[[2-(2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 3528224) has the molecular formula C20H22BrN3O3S and a molecular weight of 464.39 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[[[2-(2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[[[2-(2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID3528224
Molecular FormulaC20H22BrN3O3S
Molecular Weight464.39 g/mol
Exact Mass463.06
IUPAC Name3-bromo-4-methyl-N-[[[2-(2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2C(C)C)cc1Br
InChIInChI=1S/C20H22BrN3O3S/c1-12(2)15-6-4-5-7-17(15)27-11-18(25)23-24-20(28)22-19(26)14-9-8-13(3)16(21)10-14/h4-10,12H,11H2,1-3H3,(H,23,25)(H2,22,24,26,28)
InChIKeyBURJADAMTXTKHM-UHFFFAOYSA-N
XLogP3.60
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 53.60
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

3-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide
CID 4506273
3-bromo-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4959893
3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
CID 17343172
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 5181717
N-[[[2-(2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]thiophene-2-carboxamide
CID 3528114
3-bromo-4-(2-methylpropoxy)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide
CID 17352513
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
CID 17074115
N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045993
3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4511323
3-bromo-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356074
N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3466886
3-bromo-N'-[2-(2-tert-butylphenoxy)acetyl]-4-methylbenzohydrazide
CID 17050926

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[[[2-(2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-methyl-N-[[[2-(2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide (CID 3528224) is 3-bromo-4-methyl-N-[[[2-(2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-methyl-N-[[[2-(2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-methyl-N-[[[2-(2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2C(C)C)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-[[[2-(2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is BURJADAMTXTKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3S/c1-12(2)15-6-4-5-7-17(15)27-11-18(25)23-24-20(28)22-19(26)14-9-8-13(3)16(21)10-14/h4-10,12H,11H2,1-3H3,(H,23,25)(H2,22,24,26,28).
What are the key properties of 3-bromo-4-methyl-N-[[[2-(2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide?
3-bromo-4-methyl-N-[[[2-(2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 464.39 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[[[2-(2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 3528224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).