3-[1-cyclopropylethyl(methyl)amino]pyridazine-4-carbothioamide

C11H16N4S — CID 80511923

IUPAC3-[1-cyclopropylethyl(methyl)amino]pyridazine-4-carbothioamide
SMILESCC(C1CC1)N(C)c1nnccc1C(N)=S
InChIInChI=1S/C11H16N4S/c1-7(8-3-4-8)15(2)11-9(10(12)16)5-6-13-14-11/h5-8H,3-4H2,1-2H3,(H2,12,16)
InChIKeyKKYOWPZWSXUIKO-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.35
Rot. Bonds4

About 3-[1-cyclopropylethyl(methyl)amino]pyridazine-4-carbothioamide

3-[1-cyclopropylethyl(methyl)amino]pyridazine-4-carbothioamide (PubChem CID 80511923) has the molecular formula C11H16N4S and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-[1-cyclopropylethyl(methyl)amino]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[1-cyclopropylethyl(methyl)amino]pyridazine-4-carbothioamide
PubChem CID80511923
Molecular FormulaC11H16N4S
Molecular Weight236.34 g/mol
Exact Mass236.11
IUPAC Name3-[1-cyclopropylethyl(methyl)amino]pyridazine-4-carbothioamide
SMILESCC(C1CC1)N(C)c1nnccc1C(N)=S
InChIInChI=1S/C11H16N4S/c1-7(8-3-4-8)15(2)11-9(10(12)16)5-6-13-14-11/h5-8H,3-4H2,1-2H3,(H2,12,16)
InChIKeyKKYOWPZWSXUIKO-UHFFFAOYSA-N
XLogP1.35
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-cyclopropylethyl(methyl)amino]pyridazine-4-carbothioamide?
The IUPAC name of 3-[1-cyclopropylethyl(methyl)amino]pyridazine-4-carbothioamide (CID 80511923) is 3-[1-cyclopropylethyl(methyl)amino]pyridazine-4-carbothioamide.
What is the SMILES notation for 3-[1-cyclopropylethyl(methyl)amino]pyridazine-4-carbothioamide?
The canonical SMILES for 3-[1-cyclopropylethyl(methyl)amino]pyridazine-4-carbothioamide is CC(C1CC1)N(C)c1nnccc1C(N)=S.
What is the InChIKey of 3-[1-cyclopropylethyl(methyl)amino]pyridazine-4-carbothioamide?
The InChIKey is KKYOWPZWSXUIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S/c1-7(8-3-4-8)15(2)11-9(10(12)16)5-6-13-14-11/h5-8H,3-4H2,1-2H3,(H2,12,16).
What are the key properties of 3-[1-cyclopropylethyl(methyl)amino]pyridazine-4-carbothioamide?
3-[1-cyclopropylethyl(methyl)amino]pyridazine-4-carbothioamide has a molecular weight of 236.34 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-cyclopropylethyl(methyl)amino]pyridazine-4-carbothioamide is sourced from PubChem (CID 80511923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).