3-[(4-chlorophenyl)methylamino]pyridazine-4-carbothioamide

C12H11ClN4S — CID 80512063

IUPAC3-[(4-chlorophenyl)methylamino]pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1NCc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN4S/c13-9-3-1-8(2-4-9)7-15-12-10(11(14)18)5-6-16-17-12/h1-6H,7H2,(H2,14,18)(H,15,17)
InChIKeyZBVNWIPTJWLASS-UHFFFAOYSA-N
MW278.77 g/mol
LogP2.38
Rot. Bonds4

About 3-[(4-chlorophenyl)methylamino]pyridazine-4-carbothioamide

3-[(4-chlorophenyl)methylamino]pyridazine-4-carbothioamide (PubChem CID 80512063) has the molecular formula C12H11ClN4S and a molecular weight of 278.77 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylamino]pyridazine-4-carbothioamide
PubChem CID80512063
Molecular FormulaC12H11ClN4S
Molecular Weight278.77 g/mol
Exact Mass278.04
IUPAC Name3-[(4-chlorophenyl)methylamino]pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1NCc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN4S/c13-9-3-1-8(2-4-9)7-15-12-10(11(14)18)5-6-16-17-12/h1-6H,7H2,(H2,14,18)(H,15,17)
InChIKeyZBVNWIPTJWLASS-UHFFFAOYSA-N
XLogP2.38
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.77
LogP ≤ 52.38
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

3-(2,2-dimethylpropylamino)pyridazine-4-carbothioamide
CID 80512264
2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide
CID 62947444
3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridazine-4-carbothioamide
CID 80511449
3-(5-chloro-2-fluoroanilino)pyridazine-4-carbothioamide
CID 80512072
3-[(2-methoxyphenyl)methylamino]pyridazine-4-carbothioamide
CID 80510898
3-(pentylamino)pyridazine-4-carbothioamide
CID 80510880
3-[(2-methyl-1,3-thiazol-5-yl)methylamino]pyridazine-4-carbothioamide
CID 80511243
3-(pyridin-4-ylmethylamino)pyridazine-4-carboxylic acid
CID 80517663
3-(oxan-4-ylmethylamino)pyridazine-4-carbothioamide
CID 80511706
3-[(2-methyl-3-methylsulfanylpropyl)amino]pyridazine-4-carbothioamide
CID 80511799
3-(2,2-dimethylhydrazinyl)pyridazine-4-carbothioamide
CID 83016391
3-(oxolan-3-ylmethylamino)pyridazine-4-carbothioamide
CID 80511281

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylamino]pyridazine-4-carbothioamide?
The IUPAC name of 3-[(4-chlorophenyl)methylamino]pyridazine-4-carbothioamide (CID 80512063) is 3-[(4-chlorophenyl)methylamino]pyridazine-4-carbothioamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methylamino]pyridazine-4-carbothioamide?
The canonical SMILES for 3-[(4-chlorophenyl)methylamino]pyridazine-4-carbothioamide is NC(=S)c1ccnnc1NCc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylamino]pyridazine-4-carbothioamide?
The InChIKey is ZBVNWIPTJWLASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4S/c13-9-3-1-8(2-4-9)7-15-12-10(11(14)18)5-6-16-17-12/h1-6H,7H2,(H2,14,18)(H,15,17).
What are the key properties of 3-[(4-chlorophenyl)methylamino]pyridazine-4-carbothioamide?
3-[(4-chlorophenyl)methylamino]pyridazine-4-carbothioamide has a molecular weight of 278.77 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylamino]pyridazine-4-carbothioamide is sourced from PubChem (CID 80512063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).