3-(3-bromo-5-methoxyanilino)-5,6-dimethylpyridazine-4-carbothioamide

C14H15BrN4OS — CID 82858843

IUPAC3-(3-bromo-5-methoxyanilino)-5,6-dimethylpyridazine-4-carbothioamide
SMILESCOc1cc(Br)cc(Nc2nnc(C)c(C)c2C(N)=S)c1
InChIInChI=1S/C14H15BrN4OS/c1-7-8(2)18-19-14(12(7)13(16)21)17-10-4-9(15)5-11(6-10)20-3/h4-6H,1-3H3,(H2,16,21)(H,17,19)
InChIKeyONBQVFYNKANBRQ-UHFFFAOYSA-N
MW367.27 g/mol
LogP3.24
Rot. Bonds4

About 3-(3-bromo-5-methoxyanilino)-5,6-dimethylpyridazine-4-carbothioamide

3-(3-bromo-5-methoxyanilino)-5,6-dimethylpyridazine-4-carbothioamide (PubChem CID 82858843) has the molecular formula C14H15BrN4OS and a molecular weight of 367.27 g/mol. Its IUPAC name is 3-(3-bromo-5-methoxyanilino)-5,6-dimethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(3-bromo-5-methoxyanilino)-5,6-dimethylpyridazine-4-carbothioamide
PubChem CID82858843
Molecular FormulaC14H15BrN4OS
Molecular Weight367.27 g/mol
Exact Mass366.01
IUPAC Name3-(3-bromo-5-methoxyanilino)-5,6-dimethylpyridazine-4-carbothioamide
SMILESCOc1cc(Br)cc(Nc2nnc(C)c(C)c2C(N)=S)c1
InChIInChI=1S/C14H15BrN4OS/c1-7-8(2)18-19-14(12(7)13(16)21)17-10-4-9(15)5-11(6-10)20-3/h4-6H,1-3H3,(H2,16,21)(H,17,19)
InChIKeyONBQVFYNKANBRQ-UHFFFAOYSA-N
XLogP3.24
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-bromo-5-methoxyanilino)pyrazine-2-carbothioamide
CID 82867984
2-bromo-4-(3-bromo-5-methoxyanilino)benzenecarbothioamide
CID 107278026
2-N-(3-bromo-5-methoxyphenyl)-3-methylpyridine-2,5-diamine
CID 82857328
2-(3-bromo-5-methoxyanilino)-4,6-dimethylpyridine-3-carboxylic acid
CID 82860701
2-N-(3-bromo-5-methoxyphenyl)-1,3,4-oxadiazole-2,5-diamine
CID 103437248
5,6-dimethyl-3-(4-propylanilino)pyridazine-4-carbothioamide
CID 63520115
3-(2-bromo-6-chloro-4-fluoroanilino)-5,6-dimethylpyridazine-4-carbothioamide
CID 107612259
3-N-(3-bromo-5-methylphenyl)-5-methoxybenzene-1,3-diamine
CID 107581916
N-(3-bromo-5-methoxyphenyl)-3-chloropyrazin-2-amine
CID 82860927
3-[(1-ethylpyrazol-4-yl)amino]-5,6-dimethylpyridazine-4-carbothioamide
CID 61098256
3-bromo-N-(3-bromo-5-methoxyphenyl)-5-chloropyridin-2-amine
CID 114837346
6-(3-bromo-5-methoxyanilino)-2-methylpyridine-3-carboxylic acid
CID 82859216

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-methoxyanilino)-5,6-dimethylpyridazine-4-carbothioamide?
The IUPAC name of 3-(3-bromo-5-methoxyanilino)-5,6-dimethylpyridazine-4-carbothioamide (CID 82858843) is 3-(3-bromo-5-methoxyanilino)-5,6-dimethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-(3-bromo-5-methoxyanilino)-5,6-dimethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-(3-bromo-5-methoxyanilino)-5,6-dimethylpyridazine-4-carbothioamide is COc1cc(Br)cc(Nc2nnc(C)c(C)c2C(N)=S)c1.
What is the InChIKey of 3-(3-bromo-5-methoxyanilino)-5,6-dimethylpyridazine-4-carbothioamide?
The InChIKey is ONBQVFYNKANBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4OS/c1-7-8(2)18-19-14(12(7)13(16)21)17-10-4-9(15)5-11(6-10)20-3/h4-6H,1-3H3,(H2,16,21)(H,17,19).
What are the key properties of 3-(3-bromo-5-methoxyanilino)-5,6-dimethylpyridazine-4-carbothioamide?
3-(3-bromo-5-methoxyanilino)-5,6-dimethylpyridazine-4-carbothioamide has a molecular weight of 367.27 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-methoxyanilino)-5,6-dimethylpyridazine-4-carbothioamide is sourced from PubChem (CID 82858843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).