3-(3-bromophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboximidamide

C13H13BrN4S — CID 62804242

IUPAC3-(3-bromophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboximidamide
SMILES[H]/N=C(\N)c1c(Sc2cccc(Br)c2)nnc(C)c1C
InChIInChI=1S/C13H13BrN4S/c1-7-8(2)17-18-13(11(7)12(15)16)19-10-5-3-4-9(14)6-10/h3-6H,1-2H3,(H3,15,16)
InChIKeyRMXLGBNVVXDPBZ-UHFFFAOYSA-N
MW337.25 g/mol
LogP3.29
Rot. Bonds3

About 3-(3-bromophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboximidamide

3-(3-bromophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboximidamide (PubChem CID 62804242) has the molecular formula C13H13BrN4S and a molecular weight of 337.25 g/mol. Its IUPAC name is 3-(3-bromophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboximidamide.

Molecular Properties

Compound Name3-(3-bromophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboximidamide
PubChem CID62804242
Molecular FormulaC13H13BrN4S
Molecular Weight337.25 g/mol
Exact Mass336.00
IUPAC Name3-(3-bromophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboximidamide
SMILES[H]/N=C(\N)c1c(Sc2cccc(Br)c2)nnc(C)c1C
InChIInChI=1S/C13H13BrN4S/c1-7-8(2)17-18-13(11(7)12(15)16)19-10-5-3-4-9(14)6-10/h3-6H,1-2H3,(H3,15,16)
InChIKeyRMXLGBNVVXDPBZ-UHFFFAOYSA-N
XLogP3.29
TPSA75.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboximidamide?
The IUPAC name of 3-(3-bromophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboximidamide (CID 62804242) is 3-(3-bromophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboximidamide.
What is the SMILES notation for 3-(3-bromophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboximidamide?
The canonical SMILES for 3-(3-bromophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboximidamide is [H]/N=C(\N)c1c(Sc2cccc(Br)c2)nnc(C)c1C.
What is the InChIKey of 3-(3-bromophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboximidamide?
The InChIKey is RMXLGBNVVXDPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4S/c1-7-8(2)17-18-13(11(7)12(15)16)19-10-5-3-4-9(14)6-10/h3-6H,1-2H3,(H3,15,16).
What are the key properties of 3-(3-bromophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboximidamide?
3-(3-bromophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboximidamide has a molecular weight of 337.25 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboximidamide is sourced from PubChem (CID 62804242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).