N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-phenylpropanamide

C19H20BrN3O3S — CID 5089781

IUPACN-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-phenylpropanamide
SMILESCc1ccc(OCC(=O)NNC(=S)NC(=O)CCc2ccccc2)c(Br)c1
InChIInChI=1S/C19H20BrN3O3S/c1-13-7-9-16(15(20)11-13)26-12-18(25)22-23-19(27)21-17(24)10-8-14-5-3-2-4-6-14/h2-7,9,11H,8,10,12H2,1H3,(H,22,25)(H2,21,23,24,27)
InChIKeyZBDDFKAOLZLNMD-UHFFFAOYSA-N
MW450.36 g/mol
LogP2.79
Rot. Bonds6

About N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-phenylpropanamide

N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-phenylpropanamide (PubChem CID 5089781) has the molecular formula C19H20BrN3O3S and a molecular weight of 450.36 g/mol. Its IUPAC name is N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-phenylpropanamide
PubChem CID5089781
Molecular FormulaC19H20BrN3O3S
Molecular Weight450.36 g/mol
Exact Mass449.04
IUPAC NameN-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-phenylpropanamide
SMILESCc1ccc(OCC(=O)NNC(=S)NC(=O)CCc2ccccc2)c(Br)c1
InChIInChI=1S/C19H20BrN3O3S/c1-13-7-9-16(15(20)11-13)26-12-18(25)22-23-19(27)21-17(24)10-8-14-5-3-2-4-6-14/h2-7,9,11H,8,10,12H2,1H3,(H,22,25)(H2,21,23,24,27)
InChIKeyZBDDFKAOLZLNMD-UHFFFAOYSA-N
XLogP2.79
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 52.79
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-(2,5-dimethylphenoxy)-N-[(3-phenylpropanoylamino)carbamothioyl]acetamide
CID 3462211
2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4504422
propyl 4-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933738
2-(2-bromo-4-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
CID 4503887
2-phenylethyl 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 4947014
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
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
N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide
CID 3332977
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356195
2-(2-bromo-4-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 4504413
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045980

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-phenylpropanamide?
The IUPAC name of N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-phenylpropanamide (CID 5089781) is N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-phenylpropanamide.
What is the SMILES notation for N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-phenylpropanamide?
The canonical SMILES for N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-phenylpropanamide is Cc1ccc(OCC(=O)NNC(=S)NC(=O)CCc2ccccc2)c(Br)c1.
What is the InChIKey of N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-phenylpropanamide?
The InChIKey is ZBDDFKAOLZLNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3S/c1-13-7-9-16(15(20)11-13)26-12-18(25)22-23-19(27)21-17(24)10-8-14-5-3-2-4-6-14/h2-7,9,11H,8,10,12H2,1H3,(H,22,25)(H2,21,23,24,27).
What are the key properties of N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-phenylpropanamide?
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-phenylpropanamide has a molecular weight of 450.36 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-phenylpropanamide is sourced from PubChem (CID 5089781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).