2-(2-bromo-4-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide

C15H16BrN5O3S — CID 4504420

IUPAC2-(2-bromo-4-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
SMILESCc1ccc(OCC(=O)NC(=S)NNC(=O)c2cc(C)[nH]n2)c(Br)c1
InChIInChI=1S/C15H16BrN5O3S/c1-8-3-4-12(10(16)5-8)24-7-13(22)17-15(25)21-20-14(23)11-6-9(2)18-19-11/h3-6H,7H2,1-2H3,(H,18,19)(H,20,23)(H2,17,21,22,25)
InChIKeyGIZKAJONNNZVFR-UHFFFAOYSA-N
MW426.30 g/mol
LogP1.50
Rot. Bonds4

About 2-(2-bromo-4-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide

2-(2-bromo-4-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide (PubChem CID 4504420) has the molecular formula C15H16BrN5O3S and a molecular weight of 426.30 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
PubChem CID4504420
Molecular FormulaC15H16BrN5O3S
Molecular Weight426.30 g/mol
Exact Mass425.02
IUPAC Name2-(2-bromo-4-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
SMILESCc1ccc(OCC(=O)NC(=S)NNC(=O)c2cc(C)[nH]n2)c(Br)c1
InChIInChI=1S/C15H16BrN5O3S/c1-8-3-4-12(10(16)5-8)24-7-13(22)17-15(25)21-20-14(23)11-6-9(2)18-19-11/h3-6H,7H2,1-2H3,(H,18,19)(H,20,23)(H2,17,21,22,25)
InChIKeyGIZKAJONNNZVFR-UHFFFAOYSA-N
XLogP1.50
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(2,4-dibromo-6-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
CID 4510147
2-(2-bromo-4-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
CID 4503887
2-(4-tert-butylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
CID 5170367
3-bromo-4-methoxy-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]benzamide
CID 4502341
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3289773
2-(2-bromo-4-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 4504413
2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4504422
N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509369
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
2-(2-bromo-4-methylphenoxy)-N-[(4-hydroxyphenyl)carbamothioyl]acetamide
CID 3288695
2-(2-bromo-4-methylphenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 4503735
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5179070

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide (CID 4504420) is 2-(2-bromo-4-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide is Cc1ccc(OCC(=O)NC(=S)NNC(=O)c2cc(C)[nH]n2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide?
The InChIKey is GIZKAJONNNZVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5O3S/c1-8-3-4-12(10(16)5-8)24-7-13(22)17-15(25)21-20-14(23)11-6-9(2)18-19-11/h3-6H,7H2,1-2H3,(H,18,19)(H,20,23)(H2,17,21,22,25).
What are the key properties of 2-(2-bromo-4-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide?
2-(2-bromo-4-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide has a molecular weight of 426.30 g/mol, XLogP of 1.50, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide is sourced from PubChem (CID 4504420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).