3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-methoxybenzamide

C15H11BrCl2N2O2S — CID 1335778

IUPAC3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2Cl)cc1Br
InChIInChI=1S/C15H11BrCl2N2O2S/c1-22-12-6-5-8(7-9(12)16)14(21)20-15(23)19-11-4-2-3-10(17)13(11)18/h2-7H,1H3,(H2,19,20,21,23)
InChIKeyQASHNWVAERUPJW-UHFFFAOYSA-N
MW434.14 g/mol
LogP4.89
Rot. Bonds3

About 3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-methoxybenzamide

3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-methoxybenzamide (PubChem CID 1335778) has the molecular formula C15H11BrCl2N2O2S and a molecular weight of 434.14 g/mol. Its IUPAC name is 3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-methoxybenzamide
PubChem CID1335778
Molecular FormulaC15H11BrCl2N2O2S
Molecular Weight434.14 g/mol
Exact Mass431.91
IUPAC Name3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2Cl)cc1Br
InChIInChI=1S/C15H11BrCl2N2O2S/c1-22-12-6-5-8(7-9(12)16)14(21)20-15(23)19-11-4-2-3-10(17)13(11)18/h2-7H,1H3,(H2,19,20,21,23)
InChIKeyQASHNWVAERUPJW-UHFFFAOYSA-N
XLogP4.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.14
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-propoxybenzamide
CID 17343043
3-bromo-4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1139228
3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 3261819
3-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-4-methoxybenzamide
CID 2281585
3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3261815
3-bromo-4-methoxy-N-(quinolin-5-ylcarbamothioyl)benzamide
CID 4027215
N-(2,3-dichlorophenyl)-4-methoxy-3-methylbenzamide
CID 18892517
3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 4939163
3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide
CID 3546622
N-[(2,3-dichlorophenyl)carbamothioyl]-3-ethoxybenzamide
CID 1227601
3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 3258660
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
CID 4938002

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-methoxybenzamide (CID 1335778) is 3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2Cl)cc1Br.
What is the InChIKey of 3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-methoxybenzamide?
The InChIKey is QASHNWVAERUPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrCl2N2O2S/c1-22-12-6-5-8(7-9(12)16)14(21)20-15(23)19-11-4-2-3-10(17)13(11)18/h2-7H,1H3,(H2,19,20,21,23).
What are the key properties of 3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-methoxybenzamide?
3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-methoxybenzamide has a molecular weight of 434.14 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 1335778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).