5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide

C20H21BrClN3O4S — CID 17352392

IUPAC5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1C
InChIInChI=1S/C20H21BrClN3O4S/c1-3-8-28-17-6-4-13(21)10-15(17)19(27)23-20(30)25-24-18(26)11-29-16-7-5-14(22)9-12(16)2/h4-7,9-10H,3,8,11H2,1-2H3,(H,24,26)(H2,23,25,27,30)
InChIKeyDLIIHONYVOTUJU-UHFFFAOYSA-N
MW514.83 g/mol
LogP3.91
Rot. Bonds7

About 5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide

5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide (PubChem CID 17352392) has the molecular formula C20H21BrClN3O4S and a molecular weight of 514.83 g/mol. Its IUPAC name is 5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
PubChem CID17352392
Molecular FormulaC20H21BrClN3O4S
Molecular Weight514.83 g/mol
Exact Mass513.01
IUPAC Name5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1C
InChIInChI=1S/C20H21BrClN3O4S/c1-3-8-28-17-6-4-13(21)10-15(17)19(27)23-20(30)25-24-18(26)11-29-16-7-5-14(22)9-12(16)2/h4-7,9-10H,3,8,11H2,1-2H3,(H,24,26)(H2,23,25,27,30)
InChIKeyDLIIHONYVOTUJU-UHFFFAOYSA-N
XLogP3.91
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.83
LogP ≤ 53.91
H-Bond Donors ≤ 53
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

5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352377
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357717
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
CID 17353395
5-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
CID 17343784
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949414
5-bromo-N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357721
2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3491324
5-bromo-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-2-propoxybenzamide
CID 17352396
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950501
5-bromo-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
CID 17343841
2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide
CID 3494955
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357747

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide?
The IUPAC name of 5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide (CID 17352392) is 5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide?
The canonical SMILES for 5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide is CCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1C.
What is the InChIKey of 5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide?
The InChIKey is DLIIHONYVOTUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3O4S/c1-3-8-28-17-6-4-13(21)10-15(17)19(27)23-20(30)25-24-18(26)11-29-16-7-5-14(22)9-12(16)2/h4-7,9-10H,3,8,11H2,1-2H3,(H,24,26)(H2,23,25,27,30).
What are the key properties of 5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide?
5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide has a molecular weight of 514.83 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide is sourced from PubChem (CID 17352392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).