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

C13H15N3S2 — CID 62893438

IUPAC3-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyridine-2-carbothioamide
SMILESCN(Cc1ccsc1)Cc1cccnc1C(N)=S
InChIInChI=1S/C13H15N3S2/c1-16(7-10-4-6-18-9-10)8-11-3-2-5-15-12(11)13(14)17/h2-6,9H,7-8H2,1H3,(H2,14,17)
InChIKeyJPNSHQODRXJCKX-UHFFFAOYSA-N
MW277.42 g/mol
LogP2.41
Rot. Bonds5

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

3-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyridine-2-carbothioamide (PubChem CID 62893438) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 3-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyridine-2-carbothioamide
PubChem CID62893438
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name3-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyridine-2-carbothioamide
SMILESCN(Cc1ccsc1)Cc1cccnc1C(N)=S
InChIInChI=1S/C13H15N3S2/c1-16(7-10-4-6-18-9-10)8-11-3-2-5-15-12(11)13(14)17/h2-6,9H,7-8H2,1H3,(H2,14,17)
InChIKeyJPNSHQODRXJCKX-UHFFFAOYSA-N
XLogP2.41
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 52.41
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

3-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyridine-2-carboximidamide
CID 62893526
3-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyridine-2-carboxylic acid
CID 63069142
3-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbothioamide
CID 62894279
3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyridine-2-carbothioamide
CID 63837965
3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridine-2-carbothioamide
CID 55150343
2-methoxy-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide
CID 65339589
3-[(N,3,5-trimethylanilino)methyl]pyridine-2-carbothioamide
CID 62893957
2-fluoro-N'-hydroxy-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarboximidamide
CID 107116414
2-amino-6-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzoic acid
CID 104824331
3-(ethylaminomethyl)-N-methyl-N-(thiophen-3-ylmethyl)pyridin-2-amine
CID 62278909
2-[methyl(thiophen-3-ylmethyl)carbamoyl]pyridine-3-carboxylic acid
CID 63615237
3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyridine-2-carboxylic acid
CID 63068120

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyridine-2-carbothioamide (CID 62893438) is 3-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyridine-2-carbothioamide is CN(Cc1ccsc1)Cc1cccnc1C(N)=S.
What is the InChIKey of 3-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyridine-2-carbothioamide?
The InChIKey is JPNSHQODRXJCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-16(7-10-4-6-18-9-10)8-11-3-2-5-15-12(11)13(14)17/h2-6,9H,7-8H2,1H3,(H2,14,17).
What are the key properties of 3-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyridine-2-carbothioamide?
3-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyridine-2-carbothioamide has a molecular weight of 277.42 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 62893438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).