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

C18H18BrN3O3S — CID 4503887

IUPAC2-(2-bromo-4-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
SMILESCc1ccc(OCC(=O)NC(=S)NNC(=O)c2ccccc2C)c(Br)c1
InChIInChI=1S/C18H18BrN3O3S/c1-11-7-8-15(14(19)9-11)25-10-16(23)20-18(26)22-21-17(24)13-6-4-3-5-12(13)2/h3-9H,10H2,1-2H3,(H,21,24)(H2,20,22,23,26)
InChIKeyXIEFJOKGBZMSNP-UHFFFAOYSA-N
MW436.33 g/mol
LogP2.78
Rot. Bonds4

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

2-(2-bromo-4-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide (PubChem CID 4503887) has the molecular formula C18H18BrN3O3S and a molecular weight of 436.33 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
PubChem CID4503887
Molecular FormulaC18H18BrN3O3S
Molecular Weight436.33 g/mol
Exact Mass435.03
IUPAC Name2-(2-bromo-4-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
SMILESCc1ccc(OCC(=O)NC(=S)NNC(=O)c2ccccc2C)c(Br)c1
InChIInChI=1S/C18H18BrN3O3S/c1-11-7-8-15(14(19)9-11)25-10-16(23)20-18(26)22-21-17(24)13-6-4-3-5-12(13)2/h3-9H,10H2,1-2H3,(H,21,24)(H2,20,22,23,26)
InChIKeyXIEFJOKGBZMSNP-UHFFFAOYSA-N
XLogP2.78
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 52.78
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-methylbenzoyl)amino]carbamothioyl]acetamide
CID 3486933
2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4504422
2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]benzamide
CID 3291331
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356195
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045980
2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 3291332
2-(2-bromo-4-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
CID 4504420
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-phenylpropanamide
CID 5089781
2-(2-bromo-4-methylphenoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]acetamide
CID 4504606
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-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 4503735

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide (CID 4503887) is 2-(2-bromo-4-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide is Cc1ccc(OCC(=O)NC(=S)NNC(=O)c2ccccc2C)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide?
The InChIKey is XIEFJOKGBZMSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3S/c1-11-7-8-15(14(19)9-11)25-10-16(23)20-18(26)22-21-17(24)13-6-4-3-5-12(13)2/h3-9H,10H2,1-2H3,(H,21,24)(H2,20,22,23,26).
What are the key properties of 2-(2-bromo-4-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide?
2-(2-bromo-4-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide has a molecular weight of 436.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide is sourced from PubChem (CID 4503887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).