N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide

C18H17BrClN3O3S — CID 4937205

IUPACN-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide
SMILESCc1cc(Br)ccc1OCC(=O)NNC(=S)NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H17BrClN3O3S/c1-11-8-13(19)4-7-15(11)26-10-17(25)22-23-18(27)21-16(24)9-12-2-5-14(20)6-3-12/h2-8H,9-10H2,1H3,(H,22,25)(H2,21,23,24,27)
InChIKeyBODVTXWGDVHTPE-UHFFFAOYSA-N
MW470.78 g/mol
LogP3.05
Rot. Bonds5

About N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide

N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide (PubChem CID 4937205) has the molecular formula C18H17BrClN3O3S and a molecular weight of 470.78 g/mol. Its IUPAC name is N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide
PubChem CID4937205
Molecular FormulaC18H17BrClN3O3S
Molecular Weight470.78 g/mol
Exact Mass468.99
IUPAC NameN-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide
SMILESCc1cc(Br)ccc1OCC(=O)NNC(=S)NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H17BrClN3O3S/c1-11-8-13(19)4-7-15(11)26-10-17(25)22-23-18(27)21-16(24)9-12-2-5-14(20)6-3-12/h2-8H,9-10H2,1H3,(H,22,25)(H2,21,23,24,27)
InChIKeyBODVTXWGDVHTPE-UHFFFAOYSA-N
XLogP3.05
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.78
LogP ≤ 53.05
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-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3491324
2-(4-chlorophenyl)-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4937167
2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3259623
2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide
CID 3494955
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513457
5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352392
5-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
CID 17353410
N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(4-chlorophenyl)acetohydrazide
CID 34574346
2-(4-bromo-2-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
CID 3486933
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide
CID 5088862
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
CID 17353395
2-(4-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4937121

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide?
The IUPAC name of N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide (CID 4937205) is N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide.
What is the SMILES notation for N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide?
The canonical SMILES for N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide is Cc1cc(Br)ccc1OCC(=O)NNC(=S)NC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide?
The InChIKey is BODVTXWGDVHTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN3O3S/c1-11-8-13(19)4-7-15(11)26-10-17(25)22-23-18(27)21-16(24)9-12-2-5-14(20)6-3-12/h2-8H,9-10H2,1H3,(H,22,25)(H2,21,23,24,27).
What are the key properties of N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide?
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide has a molecular weight of 470.78 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 4937205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).