5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide

C19H18BrCl2N3O4S — CID 17352377

IUPAC5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H18BrCl2N3O4S/c1-2-7-28-15-5-3-11(20)8-13(15)18(27)23-19(30)25-24-17(26)10-29-16-6-4-12(21)9-14(16)22/h3-6,8-9H,2,7,10H2,1H3,(H,24,26)(H2,23,25,27,30)
InChIKeyJHZDYVOEWXHJAP-UHFFFAOYSA-N
MW535.25 g/mol
LogP4.26
Rot. Bonds7

About 5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide

5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide (PubChem CID 17352377) has the molecular formula C19H18BrCl2N3O4S and a molecular weight of 535.25 g/mol. Its IUPAC name is 5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
PubChem CID17352377
Molecular FormulaC19H18BrCl2N3O4S
Molecular Weight535.25 g/mol
Exact Mass532.96
IUPAC Name5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H18BrCl2N3O4S/c1-2-7-28-15-5-3-11(20)8-13(15)18(27)23-19(30)25-24-17(26)10-29-16-6-4-12(21)9-14(16)22/h3-6,8-9H,2,7,10H2,1H3,(H,24,26)(H2,23,25,27,30)
InChIKeyJHZDYVOEWXHJAP-UHFFFAOYSA-N
XLogP4.26
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.25
LogP ≤ 54.26
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-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352392
5-bromo-N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357721
5-bromo-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-2-propoxybenzamide
CID 17352396
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949414
5-bromo-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
CID 17343841
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide
CID 4941818
5-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357668
2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3508978
2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3491324
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357717
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944814
2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide
CID 3494955

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide?
The IUPAC name of 5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide (CID 17352377) is 5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide?
The canonical SMILES for 5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide is CCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide?
The InChIKey is JHZDYVOEWXHJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrCl2N3O4S/c1-2-7-28-15-5-3-11(20)8-13(15)18(27)23-19(30)25-24-17(26)10-29-16-6-4-12(21)9-14(16)22/h3-6,8-9H,2,7,10H2,1H3,(H,24,26)(H2,23,25,27,30).
What are the key properties of 5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide?
5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide has a molecular weight of 535.25 g/mol, XLogP of 4.26, 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-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide is sourced from PubChem (CID 17352377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).