3-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridazine-4-carboximidamide

C11H12ClN5S — CID 80513541

IUPAC3-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridazine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnnc1N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C11H12ClN5S/c1-17(6-7-2-3-9(12)18-7)11-8(10(13)14)4-5-15-16-11/h2-5H,6H2,1H3,(H3,13,14)
InChIKeyMUYOBRGHVDLBON-UHFFFAOYSA-N
MW281.77 g/mol
LogP2.11
Rot. Bonds4

About 3-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridazine-4-carboximidamide

3-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridazine-4-carboximidamide (PubChem CID 80513541) has the molecular formula C11H12ClN5S and a molecular weight of 281.77 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridazine-4-carboximidamide.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridazine-4-carboximidamide
PubChem CID80513541
Molecular FormulaC11H12ClN5S
Molecular Weight281.77 g/mol
Exact Mass281.05
IUPAC Name3-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridazine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnnc1N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C11H12ClN5S/c1-17(6-7-2-3-9(12)18-7)11-8(10(13)14)4-5-15-16-11/h2-5H,6H2,1H3,(H3,13,14)
InChIKeyMUYOBRGHVDLBON-UHFFFAOYSA-N
XLogP2.11
TPSA78.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridazine-4-carboximidamide?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridazine-4-carboximidamide (CID 80513541) is 3-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridazine-4-carboximidamide.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridazine-4-carboximidamide?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridazine-4-carboximidamide is [H]/N=C(\N)c1ccnnc1N(C)Cc1ccc(Cl)s1.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridazine-4-carboximidamide?
The InChIKey is MUYOBRGHVDLBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5S/c1-17(6-7-2-3-9(12)18-7)11-8(10(13)14)4-5-15-16-11/h2-5H,6H2,1H3,(H3,13,14).
What are the key properties of 3-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridazine-4-carboximidamide?
3-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridazine-4-carboximidamide has a molecular weight of 281.77 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridazine-4-carboximidamide is sourced from PubChem (CID 80513541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).