3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridine-2-carbothioamide

C13H17N5S — CID 55150343

IUPAC3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridine-2-carbothioamide
SMILESCN(Cc1cccnc1C(N)=S)Cc1nccn1C
InChIInChI=1S/C13H17N5S/c1-17(9-11-15-6-7-18(11)2)8-10-4-3-5-16-12(10)13(14)19/h3-7H,8-9H2,1-2H3,(H2,14,19)
InChIKeyYACUEOOAJHLWBR-UHFFFAOYSA-N
MW275.38 g/mol
LogP1.08
Rot. Bonds5

About 3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridine-2-carbothioamide

3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridine-2-carbothioamide (PubChem CID 55150343) has the molecular formula C13H17N5S and a molecular weight of 275.38 g/mol. Its IUPAC name is 3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridine-2-carbothioamide
PubChem CID55150343
Molecular FormulaC13H17N5S
Molecular Weight275.38 g/mol
Exact Mass275.12
IUPAC Name3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridine-2-carbothioamide
SMILESCN(Cc1cccnc1C(N)=S)Cc1nccn1C
InChIInChI=1S/C13H17N5S/c1-17(9-11-15-6-7-18(11)2)8-10-4-3-5-16-12(10)13(14)19/h3-7H,8-9H2,1-2H3,(H2,14,19)
InChIKeyYACUEOOAJHLWBR-UHFFFAOYSA-N
XLogP1.08
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115558
[2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methanamine
CID 55148826
3-methyl-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
CID 114481924
3-chloro-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
CID 102666237
3-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbothioamide
CID 62894279
2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridin-3-amine
CID 104740060
2-chloro-6-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenol
CID 112616300
3-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyridine-2-carbothioamide
CID 62893438
2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzonitrile
CID 60696333
3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyridine-2-carbothioamide
CID 63837965
2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanethioamide
CID 63015012
3-[(N,3,5-trimethylanilino)methyl]pyridine-2-carbothioamide
CID 62893957

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridine-2-carbothioamide (CID 55150343) is 3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridine-2-carbothioamide is CN(Cc1cccnc1C(N)=S)Cc1nccn1C.
What is the InChIKey of 3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridine-2-carbothioamide?
The InChIKey is YACUEOOAJHLWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S/c1-17(9-11-15-6-7-18(11)2)8-10-4-3-5-16-12(10)13(14)19/h3-7H,8-9H2,1-2H3,(H2,14,19).
What are the key properties of 3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridine-2-carbothioamide?
3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridine-2-carbothioamide has a molecular weight of 275.38 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 55150343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).