5-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide

C18H16BrCl2N3O4S — CID 17357668

IUPAC5-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16BrCl2N3O4S/c1-27-6-7-28-15-5-2-10(19)8-13(15)16(25)22-18(29)24-23-17(26)12-4-3-11(20)9-14(12)21/h2-5,8-9H,6-7H2,1H3,(H,23,26)(H2,22,24,25,29)
InChIKeyGVDUMYGSFYXHNL-UHFFFAOYSA-N
MW521.22 g/mol
LogP3.73
Rot. Bonds6

About 5-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide

5-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide (PubChem CID 17357668) has the molecular formula C18H16BrCl2N3O4S and a molecular weight of 521.22 g/mol. Its IUPAC name is 5-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
PubChem CID17357668
Molecular FormulaC18H16BrCl2N3O4S
Molecular Weight521.22 g/mol
Exact Mass518.94
IUPAC Name5-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16BrCl2N3O4S/c1-27-6-7-28-15-5-2-10(19)8-13(15)16(25)22-18(29)24-23-17(26)12-4-3-11(20)9-14(12)21/h2-5,8-9H,6-7H2,1H3,(H,23,26)(H2,22,24,25,29)
InChIKeyGVDUMYGSFYXHNL-UHFFFAOYSA-N
XLogP3.73
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.22
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-dichlorophenyl)methylcarbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 46762788
5-bromo-N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357721
5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352377
3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide
CID 4956187
5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
CID 17343798
5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357698
5-bromo-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-2-propoxybenzamide
CID 17352396
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357717
5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352392
5-bromo-N-[(3-chloro-4-methylphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357551
5-bromo-N-[(4-hydroxyphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357450
5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343583

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The IUPAC name of 5-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide (CID 17357668) is 5-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide is COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The InChIKey is GVDUMYGSFYXHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrCl2N3O4S/c1-27-6-7-28-15-5-2-10(19)8-13(15)16(25)22-18(29)24-23-17(26)12-4-3-11(20)9-14(12)21/h2-5,8-9H,6-7H2,1H3,(H,23,26)(H2,22,24,25,29).
What are the key properties of 5-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
5-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide has a molecular weight of 521.22 g/mol, XLogP of 3.73, 6 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-dichlorobenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17357668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).