2-[methyl(pyridin-3-ylmethyl)amino]pyridine-3-carbothioamide

C13H14N4S — CID 43563703

IUPAC2-[methyl(pyridin-3-ylmethyl)amino]pyridine-3-carbothioamide
SMILESCN(Cc1cccnc1)c1ncccc1C(N)=S
InChIInChI=1S/C13H14N4S/c1-17(9-10-4-2-6-15-8-10)13-11(12(14)18)5-3-7-16-13/h2-8H,9H2,1H3,(H2,14,18)
InChIKeyGGQRWNRUQZSASD-UHFFFAOYSA-N
MW258.35 g/mol
LogP1.75
Rot. Bonds4

About 2-[methyl(pyridin-3-ylmethyl)amino]pyridine-3-carbothioamide

2-[methyl(pyridin-3-ylmethyl)amino]pyridine-3-carbothioamide (PubChem CID 43563703) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 2-[methyl(pyridin-3-ylmethyl)amino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[methyl(pyridin-3-ylmethyl)amino]pyridine-3-carbothioamide
PubChem CID43563703
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name2-[methyl(pyridin-3-ylmethyl)amino]pyridine-3-carbothioamide
SMILESCN(Cc1cccnc1)c1ncccc1C(N)=S
InChIInChI=1S/C13H14N4S/c1-17(9-10-4-2-6-15-8-10)13-11(12(14)18)5-3-7-16-13/h2-8H,9H2,1H3,(H2,14,18)
InChIKeyGGQRWNRUQZSASD-UHFFFAOYSA-N
XLogP1.75
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromophenyl)methyl-methylamino]pyridine-3-carbothioamide
CID 61416167
2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-3-carbothioamide
CID 61442220
[2-[methyl(pyridin-3-ylmethyl)amino]-3-pyridinyl]methanol
CID 61255832
5-methyl-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
CID 107928562
2-[methyl(2-methylpropyl)amino]pyridine-3-carbothioamide
CID 43272299
4-bromo-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
CID 114902803
4-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
CID 63083726
3-[methyl(pyridin-3-ylmethyl)amino]pyrazine-2-carboximidamide
CID 62684033
2-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 43563443
3-chloro-N'-hydroxy-2-[methyl(pyridin-3-ylmethyl)amino]pyridine-4-carboximidamide
CID 136739305
2-[ethyl(pyridin-4-ylmethyl)amino]pyridine-3-carbothioamide
CID 61449365
4-[[(3-carbamoyl-2-pyridinyl)-methylamino]methyl]benzoic acid
CID 60977524

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(pyridin-3-ylmethyl)amino]pyridine-3-carbothioamide?
The IUPAC name of 2-[methyl(pyridin-3-ylmethyl)amino]pyridine-3-carbothioamide (CID 43563703) is 2-[methyl(pyridin-3-ylmethyl)amino]pyridine-3-carbothioamide.
What is the SMILES notation for 2-[methyl(pyridin-3-ylmethyl)amino]pyridine-3-carbothioamide?
The canonical SMILES for 2-[methyl(pyridin-3-ylmethyl)amino]pyridine-3-carbothioamide is CN(Cc1cccnc1)c1ncccc1C(N)=S.
What is the InChIKey of 2-[methyl(pyridin-3-ylmethyl)amino]pyridine-3-carbothioamide?
The InChIKey is GGQRWNRUQZSASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-17(9-10-4-2-6-15-8-10)13-11(12(14)18)5-3-7-16-13/h2-8H,9H2,1H3,(H2,14,18).
What are the key properties of 2-[methyl(pyridin-3-ylmethyl)amino]pyridine-3-carbothioamide?
2-[methyl(pyridin-3-ylmethyl)amino]pyridine-3-carbothioamide has a molecular weight of 258.35 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(pyridin-3-ylmethyl)amino]pyridine-3-carbothioamide is sourced from PubChem (CID 43563703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).