3-bromo-N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-4-ethoxybenzamide

C16H15Br2N3O2S — CID 4509618

IUPAC3-bromo-N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)c(C)n2)cc1Br
InChIInChI=1S/C16H15Br2N3O2S/c1-3-23-13-6-4-10(8-12(13)18)15(22)21-16(24)20-14-7-5-11(17)9(2)19-14/h4-8H,3H2,1-2H3,(H2,19,20,21,22,24)
InChIKeyCEABYWYOLRPVTN-UHFFFAOYSA-N
MW473.19 g/mol
LogP4.44
Rot. Bonds4

About 3-bromo-N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-4-ethoxybenzamide

3-bromo-N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-4-ethoxybenzamide (PubChem CID 4509618) has the molecular formula C16H15Br2N3O2S and a molecular weight of 473.19 g/mol. Its IUPAC name is 3-bromo-N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-4-ethoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-4-ethoxybenzamide
PubChem CID4509618
Molecular FormulaC16H15Br2N3O2S
Molecular Weight473.19 g/mol
Exact Mass470.93
IUPAC Name3-bromo-N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)c(C)n2)cc1Br
InChIInChI=1S/C16H15Br2N3O2S/c1-3-23-13-6-4-10(8-12(13)18)15(22)21-16(24)20-14-7-5-11(17)9(2)19-14/h4-8H,3H2,1-2H3,(H2,19,20,21,22,24)
InChIKeyCEABYWYOLRPVTN-UHFFFAOYSA-N
XLogP4.44
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.19
LogP ≤ 54.44
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

N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-chloro-4-methoxybenzamide
CID 1289437
3-bromo-4-ethoxy-N-(5-iodo-6-methyl-2-pyridinyl)benzamide
CID 23095501
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide
CID 54784804
ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 1339345
3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide
CID 17074083
N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1336982
3-bromo-4-ethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1048280
N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1338716
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 1303806
2-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
CID 3282679
3-bromo-N-[[2-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17074073

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-4-ethoxybenzamide?
The IUPAC name of 3-bromo-N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-4-ethoxybenzamide (CID 4509618) is 3-bromo-N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-4-ethoxybenzamide.
What is the SMILES notation for 3-bromo-N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-4-ethoxybenzamide?
The canonical SMILES for 3-bromo-N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)c(C)n2)cc1Br.
What is the InChIKey of 3-bromo-N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-4-ethoxybenzamide?
The InChIKey is CEABYWYOLRPVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2N3O2S/c1-3-23-13-6-4-10(8-12(13)18)15(22)21-16(24)20-14-7-5-11(17)9(2)19-14/h4-8H,3H2,1-2H3,(H2,19,20,21,22,24).
What are the key properties of 3-bromo-N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-4-ethoxybenzamide?
3-bromo-N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-4-ethoxybenzamide has a molecular weight of 473.19 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-4-ethoxybenzamide is sourced from PubChem (CID 4509618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).