3-bromo-4-methoxy-N-(quinolin-5-ylcarbamothioyl)benzamide

C18H14BrN3O2S — CID 4027215

IUPAC3-bromo-4-methoxy-N-(quinolin-5-ylcarbamothioyl)benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc3ncccc23)cc1Br
InChIInChI=1S/C18H14BrN3O2S/c1-24-16-8-7-11(10-13(16)19)17(23)22-18(25)21-15-6-2-5-14-12(15)4-3-9-20-14/h2-10H,1H3,(H2,21,22,23,25)
InChIKeyPRJDCMGCKQEWGY-UHFFFAOYSA-N
MW416.30 g/mol
LogP4.13
Rot. Bonds3

About 3-bromo-4-methoxy-N-(quinolin-5-ylcarbamothioyl)benzamide

3-bromo-4-methoxy-N-(quinolin-5-ylcarbamothioyl)benzamide (PubChem CID 4027215) has the molecular formula C18H14BrN3O2S and a molecular weight of 416.30 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(quinolin-5-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(quinolin-5-ylcarbamothioyl)benzamide
PubChem CID4027215
Molecular FormulaC18H14BrN3O2S
Molecular Weight416.30 g/mol
Exact Mass415.00
IUPAC Name3-bromo-4-methoxy-N-(quinolin-5-ylcarbamothioyl)benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc3ncccc23)cc1Br
InChIInChI=1S/C18H14BrN3O2S/c1-24-16-8-7-11(10-13(16)19)17(23)22-18(25)21-15-6-2-5-14-12(15)4-3-9-20-14/h2-10H,1H3,(H2,21,22,23,25)
InChIKeyPRJDCMGCKQEWGY-UHFFFAOYSA-N
XLogP4.13
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethoxy-N-(quinolin-5-ylcarbamothioyl)benzamide
CID 3933855
3,4-dichloro-N-(quinolin-5-ylcarbamothioyl)benzamide
CID 3965193
3-bromo-4-methoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 1139159
3-bromo-4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1139228
4-fluoro-N-(quinolin-5-ylcarbamothioyl)benzamide
CID 3884706
4-bromo-3,5-dimethoxy-N-quinolin-5-ylbenzamide
CID 26706123
3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 3261819
3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-methoxybenzamide
CID 1335778
3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3261815
3,4-dimethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 881520
3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 4939163
3-chloro-4,5-dimethoxy-N-quinolin-5-ylbenzamide
CID 17396837

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(quinolin-5-ylcarbamothioyl)benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-(quinolin-5-ylcarbamothioyl)benzamide (CID 4027215) is 3-bromo-4-methoxy-N-(quinolin-5-ylcarbamothioyl)benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-(quinolin-5-ylcarbamothioyl)benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-(quinolin-5-ylcarbamothioyl)benzamide is COc1ccc(C(=O)NC(=S)Nc2cccc3ncccc23)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-(quinolin-5-ylcarbamothioyl)benzamide?
The InChIKey is PRJDCMGCKQEWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O2S/c1-24-16-8-7-11(10-13(16)19)17(23)22-18(25)21-15-6-2-5-14-12(15)4-3-9-20-14/h2-10H,1H3,(H2,21,22,23,25).
What are the key properties of 3-bromo-4-methoxy-N-(quinolin-5-ylcarbamothioyl)benzamide?
3-bromo-4-methoxy-N-(quinolin-5-ylcarbamothioyl)benzamide has a molecular weight of 416.30 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(quinolin-5-ylcarbamothioyl)benzamide is sourced from PubChem (CID 4027215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).