N-tert-butyl-6-chloropyridazine-3-carbothioamide

C9H12ClN3S — CID 12059837

IUPACN-tert-butyl-6-chloropyridazine-3-carbothioamide
SMILESCC(C)(C)NC(=S)c1ccc(Cl)nn1
InChIInChI=1S/C9H12ClN3S/c1-9(2,3)11-8(14)6-4-5-7(10)13-12-6/h4-5H,1-3H3,(H,11,14)
InChIKeyISGLLOZHXGXYPP-UHFFFAOYSA-N
MW229.74 g/mol
LogP2.19
Rot. Bonds1

About N-tert-butyl-6-chloropyridazine-3-carbothioamide

N-tert-butyl-6-chloropyridazine-3-carbothioamide (PubChem CID 12059837) has the molecular formula C9H12ClN3S and a molecular weight of 229.74 g/mol. Its IUPAC name is N-tert-butyl-6-chloropyridazine-3-carbothioamide.

Molecular Properties

Compound NameN-tert-butyl-6-chloropyridazine-3-carbothioamide
PubChem CID12059837
Molecular FormulaC9H12ClN3S
Molecular Weight229.74 g/mol
Exact Mass229.04
IUPAC NameN-tert-butyl-6-chloropyridazine-3-carbothioamide
SMILESCC(C)(C)NC(=S)c1ccc(Cl)nn1
InChIInChI=1S/C9H12ClN3S/c1-9(2,3)11-8(14)6-4-5-7(10)13-12-6/h4-5H,1-3H3,(H,11,14)
InChIKeyISGLLOZHXGXYPP-UHFFFAOYSA-N
XLogP2.19
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.74
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-tert-butyl-6-chloropyridazine-3-carbothioamide?
The IUPAC name of N-tert-butyl-6-chloropyridazine-3-carbothioamide (CID 12059837) is N-tert-butyl-6-chloropyridazine-3-carbothioamide.
What is the SMILES notation for N-tert-butyl-6-chloropyridazine-3-carbothioamide?
The canonical SMILES for N-tert-butyl-6-chloropyridazine-3-carbothioamide is CC(C)(C)NC(=S)c1ccc(Cl)nn1.
What is the InChIKey of N-tert-butyl-6-chloropyridazine-3-carbothioamide?
The InChIKey is ISGLLOZHXGXYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3S/c1-9(2,3)11-8(14)6-4-5-7(10)13-12-6/h4-5H,1-3H3,(H,11,14).
What are the key properties of N-tert-butyl-6-chloropyridazine-3-carbothioamide?
N-tert-butyl-6-chloropyridazine-3-carbothioamide has a molecular weight of 229.74 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-chloropyridazine-3-carbothioamide is sourced from PubChem (CID 12059837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).