3-[(4-methyloxan-4-yl)methylamino]pyridazine-4-carbothioamide

C12H18N4OS — CID 114125561

IUPAC3-[(4-methyloxan-4-yl)methylamino]pyridazine-4-carbothioamide
SMILESCC1(CNc2nnccc2C(N)=S)CCOCC1
InChIInChI=1S/C12H18N4OS/c1-12(3-6-17-7-4-12)8-14-11-9(10(13)18)2-5-15-16-11/h2,5H,3-4,6-8H2,1H3,(H2,13,18)(H,14,16)
InChIKeyOUPZGWAUOVWEDO-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.34
Rot. Bonds4

About 3-[(4-methyloxan-4-yl)methylamino]pyridazine-4-carbothioamide

3-[(4-methyloxan-4-yl)methylamino]pyridazine-4-carbothioamide (PubChem CID 114125561) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-[(4-methyloxan-4-yl)methylamino]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[(4-methyloxan-4-yl)methylamino]pyridazine-4-carbothioamide
PubChem CID114125561
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name3-[(4-methyloxan-4-yl)methylamino]pyridazine-4-carbothioamide
SMILESCC1(CNc2nnccc2C(N)=S)CCOCC1
InChIInChI=1S/C12H18N4OS/c1-12(3-6-17-7-4-12)8-14-11-9(10(13)18)2-5-15-16-11/h2,5H,3-4,6-8H2,1H3,(H2,13,18)(H,14,16)
InChIKeyOUPZGWAUOVWEDO-UHFFFAOYSA-N
XLogP1.34
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-methyloxan-4-yl)methylamino]pyridazine-4-carbothioamide?
The IUPAC name of 3-[(4-methyloxan-4-yl)methylamino]pyridazine-4-carbothioamide (CID 114125561) is 3-[(4-methyloxan-4-yl)methylamino]pyridazine-4-carbothioamide.
What is the SMILES notation for 3-[(4-methyloxan-4-yl)methylamino]pyridazine-4-carbothioamide?
The canonical SMILES for 3-[(4-methyloxan-4-yl)methylamino]pyridazine-4-carbothioamide is CC1(CNc2nnccc2C(N)=S)CCOCC1.
What is the InChIKey of 3-[(4-methyloxan-4-yl)methylamino]pyridazine-4-carbothioamide?
The InChIKey is OUPZGWAUOVWEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-12(3-6-17-7-4-12)8-14-11-9(10(13)18)2-5-15-16-11/h2,5H,3-4,6-8H2,1H3,(H2,13,18)(H,14,16).
What are the key properties of 3-[(4-methyloxan-4-yl)methylamino]pyridazine-4-carbothioamide?
3-[(4-methyloxan-4-yl)methylamino]pyridazine-4-carbothioamide has a molecular weight of 266.37 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyloxan-4-yl)methylamino]pyridazine-4-carbothioamide is sourced from PubChem (CID 114125561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).