3-[3-(dimethylamino)-4-methylanilino]pyridazine-4-carbothioamide

C14H17N5S — CID 115377757

IUPAC3-[3-(dimethylamino)-4-methylanilino]pyridazine-4-carbothioamide
SMILESCc1ccc(Nc2nnccc2C(N)=S)cc1N(C)C
InChIInChI=1S/C14H17N5S/c1-9-4-5-10(8-12(9)19(2)3)17-14-11(13(15)20)6-7-16-18-14/h4-8H,1-3H3,(H2,15,20)(H,17,18)
InChIKeyFYSDRQDEBYCHQC-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.23
Rot. Bonds4

About 3-[3-(dimethylamino)-4-methylanilino]pyridazine-4-carbothioamide

3-[3-(dimethylamino)-4-methylanilino]pyridazine-4-carbothioamide (PubChem CID 115377757) has the molecular formula C14H17N5S and a molecular weight of 287.39 g/mol. Its IUPAC name is 3-[3-(dimethylamino)-4-methylanilino]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[3-(dimethylamino)-4-methylanilino]pyridazine-4-carbothioamide
PubChem CID115377757
Molecular FormulaC14H17N5S
Molecular Weight287.39 g/mol
Exact Mass287.12
IUPAC Name3-[3-(dimethylamino)-4-methylanilino]pyridazine-4-carbothioamide
SMILESCc1ccc(Nc2nnccc2C(N)=S)cc1N(C)C
InChIInChI=1S/C14H17N5S/c1-9-4-5-10(8-12(9)19(2)3)17-14-11(13(15)20)6-7-16-18-14/h4-8H,1-3H3,(H2,15,20)(H,17,18)
InChIKeyFYSDRQDEBYCHQC-UHFFFAOYSA-N
XLogP2.23
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.23
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-[3-(dimethylamino)-4-methylanilino]pyridazine-4-carbothioamide?
The IUPAC name of 3-[3-(dimethylamino)-4-methylanilino]pyridazine-4-carbothioamide (CID 115377757) is 3-[3-(dimethylamino)-4-methylanilino]pyridazine-4-carbothioamide.
What is the SMILES notation for 3-[3-(dimethylamino)-4-methylanilino]pyridazine-4-carbothioamide?
The canonical SMILES for 3-[3-(dimethylamino)-4-methylanilino]pyridazine-4-carbothioamide is Cc1ccc(Nc2nnccc2C(N)=S)cc1N(C)C.
What is the InChIKey of 3-[3-(dimethylamino)-4-methylanilino]pyridazine-4-carbothioamide?
The InChIKey is FYSDRQDEBYCHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5S/c1-9-4-5-10(8-12(9)19(2)3)17-14-11(13(15)20)6-7-16-18-14/h4-8H,1-3H3,(H2,15,20)(H,17,18).
What are the key properties of 3-[3-(dimethylamino)-4-methylanilino]pyridazine-4-carbothioamide?
3-[3-(dimethylamino)-4-methylanilino]pyridazine-4-carbothioamide has a molecular weight of 287.39 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)-4-methylanilino]pyridazine-4-carbothioamide is sourced from PubChem (CID 115377757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).