5,6-dimethyl-3-(3-pyrrolidin-1-ylpropylamino)pyridazine-4-carbothioamide

C14H23N5S — CID 62993232

IUPAC5,6-dimethyl-3-(3-pyrrolidin-1-ylpropylamino)pyridazine-4-carbothioamide
SMILESCc1nnc(NCCCN2CCCC2)c(C(N)=S)c1C
InChIInChI=1S/C14H23N5S/c1-10-11(2)17-18-14(12(10)13(15)20)16-6-5-9-19-7-3-4-8-19/h3-9H2,1-2H3,(H2,15,20)(H,16,18)
InChIKeyKMVLCMKNWPPNQK-UHFFFAOYSA-N
MW293.44 g/mol
LogP1.63
Rot. Bonds6

About 5,6-dimethyl-3-(3-pyrrolidin-1-ylpropylamino)pyridazine-4-carbothioamide

5,6-dimethyl-3-(3-pyrrolidin-1-ylpropylamino)pyridazine-4-carbothioamide (PubChem CID 62993232) has the molecular formula C14H23N5S and a molecular weight of 293.44 g/mol. Its IUPAC name is 5,6-dimethyl-3-(3-pyrrolidin-1-ylpropylamino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-dimethyl-3-(3-pyrrolidin-1-ylpropylamino)pyridazine-4-carbothioamide
PubChem CID62993232
Molecular FormulaC14H23N5S
Molecular Weight293.44 g/mol
Exact Mass293.17
IUPAC Name5,6-dimethyl-3-(3-pyrrolidin-1-ylpropylamino)pyridazine-4-carbothioamide
SMILESCc1nnc(NCCCN2CCCC2)c(C(N)=S)c1C
InChIInChI=1S/C14H23N5S/c1-10-11(2)17-18-14(12(10)13(15)20)16-6-5-9-19-7-3-4-8-19/h3-9H2,1-2H3,(H2,15,20)(H,16,18)
InChIKeyKMVLCMKNWPPNQK-UHFFFAOYSA-N
XLogP1.63
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyl-3-(2-sulfamoylethylamino)pyridazine-4-carbothioamide
CID 61098258
3-[2-(diethylamino)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide
CID 61097438
3-(2-ethoxyethylamino)-5,6-dimethylpyridazine-4-carbothioamide
CID 61098457
3-[2-[ethyl(methyl)amino]ethylamino]-5,6-dimethylpyridazine-4-carbothioamide
CID 62641522
3-(2,2-difluoroethylamino)-5,6-dimethylpyridazine-4-carbothioamide
CID 115407225
5,6-dimethyl-3-(1,3-thiazol-4-ylmethylamino)pyridazine-4-carbothioamide
CID 63825719
1-[3-[(4-methylphthalazin-1-yl)amino]propyl]piperidin-3-ol
CID 131914653
3-(3-pyrrolidin-1-ylpropylamino)pyridine-4-carbothioamide
CID 114288517
1,3-dimethyl-5-N-(3-pyrrolidin-1-ylpropyl)pyrazole-4,5-diamine
CID 55140744
4-methyl-N-(2-pyrrolidin-1-ylethyl)phthalazin-1-amine
CID 60659900
3-[1-(dimethylamino)propan-2-ylamino]-5,6-dimethylpyridazine-4-carbothioamide
CID 82937928
4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide
CID 81306691

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(3-pyrrolidin-1-ylpropylamino)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-dimethyl-3-(3-pyrrolidin-1-ylpropylamino)pyridazine-4-carbothioamide (CID 62993232) is 5,6-dimethyl-3-(3-pyrrolidin-1-ylpropylamino)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-dimethyl-3-(3-pyrrolidin-1-ylpropylamino)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-dimethyl-3-(3-pyrrolidin-1-ylpropylamino)pyridazine-4-carbothioamide is Cc1nnc(NCCCN2CCCC2)c(C(N)=S)c1C.
What is the InChIKey of 5,6-dimethyl-3-(3-pyrrolidin-1-ylpropylamino)pyridazine-4-carbothioamide?
The InChIKey is KMVLCMKNWPPNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5S/c1-10-11(2)17-18-14(12(10)13(15)20)16-6-5-9-19-7-3-4-8-19/h3-9H2,1-2H3,(H2,15,20)(H,16,18).
What are the key properties of 5,6-dimethyl-3-(3-pyrrolidin-1-ylpropylamino)pyridazine-4-carbothioamide?
5,6-dimethyl-3-(3-pyrrolidin-1-ylpropylamino)pyridazine-4-carbothioamide has a molecular weight of 293.44 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(3-pyrrolidin-1-ylpropylamino)pyridazine-4-carbothioamide is sourced from PubChem (CID 62993232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).