6-(benzylamino)pyridazine-4-carbothioamide

C12H12N4S — CID 130913254

IUPAC6-(benzylamino)pyridazine-4-carbothioamide
SMILESNC(=S)c1cnnc(NCc2ccccc2)c1
InChIInChI=1S/C12H12N4S/c13-12(17)10-6-11(16-15-8-10)14-7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,13,17)(H,14,16)
InChIKeyALTPQHCGEZZNIB-UHFFFAOYSA-N
MW244.32 g/mol
LogP1.72
Rot. Bonds4

About 6-(benzylamino)pyridazine-4-carbothioamide

6-(benzylamino)pyridazine-4-carbothioamide (PubChem CID 130913254) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 6-(benzylamino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name6-(benzylamino)pyridazine-4-carbothioamide
PubChem CID130913254
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name6-(benzylamino)pyridazine-4-carbothioamide
SMILESNC(=S)c1cnnc(NCc2ccccc2)c1
InChIInChI=1S/C12H12N4S/c13-12(17)10-6-11(16-15-8-10)14-7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,13,17)(H,14,16)
InChIKeyALTPQHCGEZZNIB-UHFFFAOYSA-N
XLogP1.72
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(benzylamino)pyridine-4-carbothioamide
CID 24710183
6-(benzylamino)-2-methylpyrimidine-4-carbothioamide
CID 130655265
N-benzyltetrazin-5-amine
CID 91284101
2-[(4-ethylphenyl)methylamino]pyridine-4-carbothioamide
CID 106899895
2-[(3-fluorophenyl)methylamino]-6-methylpyridine-4-carbothioamide
CID 114767192
6-[(4-methylphenyl)methylamino]pyridine-3-carbothioamide
CID 24695549
[4-[[(5-methylpyridazin-3-yl)amino]methyl]phenyl]methanol
CID 107232489
CID 87167842
CID 87167842
2-methyl-6-[(4-propan-2-ylphenyl)methylamino]pyridine-4-carbothioamide
CID 114767533
3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947704
2-[amino-[6-(benzylamino)-3-pyridinyl]methylidene]propanedioic acid
CID 70030493
5-N-benzyl-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112947608

Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)pyridazine-4-carbothioamide?
The IUPAC name of 6-(benzylamino)pyridazine-4-carbothioamide (CID 130913254) is 6-(benzylamino)pyridazine-4-carbothioamide.
What is the SMILES notation for 6-(benzylamino)pyridazine-4-carbothioamide?
The canonical SMILES for 6-(benzylamino)pyridazine-4-carbothioamide is NC(=S)c1cnnc(NCc2ccccc2)c1.
What is the InChIKey of 6-(benzylamino)pyridazine-4-carbothioamide?
The InChIKey is ALTPQHCGEZZNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c13-12(17)10-6-11(16-15-8-10)14-7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,13,17)(H,14,16).
What are the key properties of 6-(benzylamino)pyridazine-4-carbothioamide?
6-(benzylamino)pyridazine-4-carbothioamide has a molecular weight of 244.32 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)pyridazine-4-carbothioamide is sourced from PubChem (CID 130913254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).