3-[(1-methylsulfanylcyclopentyl)methylamino]pyridazine-4-carbothioamide

C12H18N4S2 — CID 114116400

IUPAC3-[(1-methylsulfanylcyclopentyl)methylamino]pyridazine-4-carbothioamide
SMILESCSC1(CNc2nnccc2C(N)=S)CCCC1
InChIInChI=1S/C12H18N4S2/c1-18-12(5-2-3-6-12)8-14-11-9(10(13)17)4-7-15-16-11/h4,7H,2-3,5-6,8H2,1H3,(H2,13,17)(H,14,16)
InChIKeyQIXJUZOIEUXJIU-UHFFFAOYSA-N
MW282.44 g/mol
LogP2.20
Rot. Bonds5

About 3-[(1-methylsulfanylcyclopentyl)methylamino]pyridazine-4-carbothioamide

3-[(1-methylsulfanylcyclopentyl)methylamino]pyridazine-4-carbothioamide (PubChem CID 114116400) has the molecular formula C12H18N4S2 and a molecular weight of 282.44 g/mol. Its IUPAC name is 3-[(1-methylsulfanylcyclopentyl)methylamino]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[(1-methylsulfanylcyclopentyl)methylamino]pyridazine-4-carbothioamide
PubChem CID114116400
Molecular FormulaC12H18N4S2
Molecular Weight282.44 g/mol
Exact Mass282.10
IUPAC Name3-[(1-methylsulfanylcyclopentyl)methylamino]pyridazine-4-carbothioamide
SMILESCSC1(CNc2nnccc2C(N)=S)CCCC1
InChIInChI=1S/C12H18N4S2/c1-18-12(5-2-3-6-12)8-14-11-9(10(13)17)4-7-15-16-11/h4,7H,2-3,5-6,8H2,1H3,(H2,13,17)(H,14,16)
InChIKeyQIXJUZOIEUXJIU-UHFFFAOYSA-N
XLogP2.20
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-3-carbothioamide
CID 114116385
3-(2,2-dimethylpropylamino)pyridazine-4-carbothioamide
CID 80512264
3-[(4-methyloxan-4-yl)methylamino]pyridazine-4-carbothioamide
CID 114125561
3-[(2-methyl-3-methylsulfanylpropyl)amino]pyridazine-4-carbothioamide
CID 80511799
3-(pentylamino)pyridazine-4-carbothioamide
CID 80510880
3-[(2-methoxy-2-methylpropyl)amino]pyridazine-4-carbothioamide
CID 104761839
N-[(1-methylsulfanylcyclobutyl)methyl]pyridazin-3-amine
CID 107268844
2-[(4-carbamothioylpyridazin-3-yl)amino]-N-propan-2-ylacetamide
CID 80512381
3-[(2,2-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide
CID 80511658
5-amino-6-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-2-carboxamide
CID 114117491
3-(2,2-dimethylhydrazinyl)pyridazine-4-carbothioamide
CID 83016391
3-[(4-chlorophenyl)methylamino]pyridazine-4-carbothioamide
CID 80512063

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylsulfanylcyclopentyl)methylamino]pyridazine-4-carbothioamide?
The IUPAC name of 3-[(1-methylsulfanylcyclopentyl)methylamino]pyridazine-4-carbothioamide (CID 114116400) is 3-[(1-methylsulfanylcyclopentyl)methylamino]pyridazine-4-carbothioamide.
What is the SMILES notation for 3-[(1-methylsulfanylcyclopentyl)methylamino]pyridazine-4-carbothioamide?
The canonical SMILES for 3-[(1-methylsulfanylcyclopentyl)methylamino]pyridazine-4-carbothioamide is CSC1(CNc2nnccc2C(N)=S)CCCC1.
What is the InChIKey of 3-[(1-methylsulfanylcyclopentyl)methylamino]pyridazine-4-carbothioamide?
The InChIKey is QIXJUZOIEUXJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S2/c1-18-12(5-2-3-6-12)8-14-11-9(10(13)17)4-7-15-16-11/h4,7H,2-3,5-6,8H2,1H3,(H2,13,17)(H,14,16).
What are the key properties of 3-[(1-methylsulfanylcyclopentyl)methylamino]pyridazine-4-carbothioamide?
3-[(1-methylsulfanylcyclopentyl)methylamino]pyridazine-4-carbothioamide has a molecular weight of 282.44 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylsulfanylcyclopentyl)methylamino]pyridazine-4-carbothioamide is sourced from PubChem (CID 114116400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).