3-[(1,3-dimethylpyrazol-4-yl)methylamino]pyridine-4-carbothioamide

C12H15N5S — CID 112669875

IUPAC3-[(1,3-dimethylpyrazol-4-yl)methylamino]pyridine-4-carbothioamide
SMILESCc1nn(C)cc1CNc1cnccc1C(N)=S
InChIInChI=1S/C12H15N5S/c1-8-9(7-17(2)16-8)5-15-11-6-14-4-3-10(11)12(13)18/h3-4,6-7,15H,5H2,1-2H3,(H2,13,18)
InChIKeyBMGGECOSKGDSFF-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.37
Rot. Bonds4

About 3-[(1,3-dimethylpyrazol-4-yl)methylamino]pyridine-4-carbothioamide

3-[(1,3-dimethylpyrazol-4-yl)methylamino]pyridine-4-carbothioamide (PubChem CID 112669875) has the molecular formula C12H15N5S and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-[(1,3-dimethylpyrazol-4-yl)methylamino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-[(1,3-dimethylpyrazol-4-yl)methylamino]pyridine-4-carbothioamide
PubChem CID112669875
Molecular FormulaC12H15N5S
Molecular Weight261.35 g/mol
Exact Mass261.10
IUPAC Name3-[(1,3-dimethylpyrazol-4-yl)methylamino]pyridine-4-carbothioamide
SMILESCc1nn(C)cc1CNc1cnccc1C(N)=S
InChIInChI=1S/C12H15N5S/c1-8-9(7-17(2)16-8)5-15-11-6-14-4-3-10(11)12(13)18/h3-4,6-7,15H,5H2,1-2H3,(H2,13,18)
InChIKeyBMGGECOSKGDSFF-UHFFFAOYSA-N
XLogP1.37
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.37
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

3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide
CID 113269660
2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 107278051
3-chloro-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 112669866
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-hydrazinylpyridine-3-carboxamide
CID 112671971
3-[(5-methylpyrazin-2-yl)methylamino]pyridine-4-carbothioamide
CID 113269667
3-[(5-methylfuran-2-yl)methylamino]pyridine-4-carbothioamide
CID 113269665
3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide
CID 106302999
3-(tert-butylamino)pyridine-4-carbothioamide
CID 114288000
3-(4-imidazol-1-ylbutylamino)pyridine-4-carbothioamide
CID 114288427
2-chloro-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzamide
CID 83086550
3-(2,2,3,3-tetrafluoropropylamino)pyridine-4-carbothioamide
CID 106292919
2-[(4-carbamothioyl-3-pyridinyl)amino]-N,N-dimethylacetamide
CID 114288182

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethylpyrazol-4-yl)methylamino]pyridine-4-carbothioamide?
The IUPAC name of 3-[(1,3-dimethylpyrazol-4-yl)methylamino]pyridine-4-carbothioamide (CID 112669875) is 3-[(1,3-dimethylpyrazol-4-yl)methylamino]pyridine-4-carbothioamide.
What is the SMILES notation for 3-[(1,3-dimethylpyrazol-4-yl)methylamino]pyridine-4-carbothioamide?
The canonical SMILES for 3-[(1,3-dimethylpyrazol-4-yl)methylamino]pyridine-4-carbothioamide is Cc1nn(C)cc1CNc1cnccc1C(N)=S.
What is the InChIKey of 3-[(1,3-dimethylpyrazol-4-yl)methylamino]pyridine-4-carbothioamide?
The InChIKey is BMGGECOSKGDSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5S/c1-8-9(7-17(2)16-8)5-15-11-6-14-4-3-10(11)12(13)18/h3-4,6-7,15H,5H2,1-2H3,(H2,13,18).
What are the key properties of 3-[(1,3-dimethylpyrazol-4-yl)methylamino]pyridine-4-carbothioamide?
3-[(1,3-dimethylpyrazol-4-yl)methylamino]pyridine-4-carbothioamide has a molecular weight of 261.35 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethylpyrazol-4-yl)methylamino]pyridine-4-carbothioamide is sourced from PubChem (CID 112669875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).