4-[[benzyl(methyl)amino]methyl]pyridine-2-carbothioamide

C15H17N3S — CID 63882465

IUPAC4-[[benzyl(methyl)amino]methyl]pyridine-2-carbothioamide
SMILESCN(Cc1ccccc1)Cc1ccnc(C(N)=S)c1
InChIInChI=1S/C15H17N3S/c1-18(10-12-5-3-2-4-6-12)11-13-7-8-17-14(9-13)15(16)19/h2-9H,10-11H2,1H3,(H2,16,19)
InChIKeyXUADJUVJVUIHND-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.35
Rot. Bonds5

About 4-[[benzyl(methyl)amino]methyl]pyridine-2-carbothioamide

4-[[benzyl(methyl)amino]methyl]pyridine-2-carbothioamide (PubChem CID 63882465) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 4-[[benzyl(methyl)amino]methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[[benzyl(methyl)amino]methyl]pyridine-2-carbothioamide
PubChem CID63882465
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name4-[[benzyl(methyl)amino]methyl]pyridine-2-carbothioamide
SMILESCN(Cc1ccccc1)Cc1ccnc(C(N)=S)c1
InChIInChI=1S/C15H17N3S/c1-18(10-12-5-3-2-4-6-12)11-13-7-8-17-14(9-13)15(16)19/h2-9H,10-11H2,1H3,(H2,16,19)
InChIKeyXUADJUVJVUIHND-UHFFFAOYSA-N
XLogP2.35
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carbothioamide
CID 63881697
4-[(dimethylamino)methyl]pyridine-2-carbothioamide
CID 63882857
4-[[methyl(propyl)amino]methyl]pyridine-2-carbothioamide
CID 63883438
4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]pyridine-2-carbothioamide
CID 63883435
4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]pyridine-2-carbothioamide
CID 63880713
4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbothioamide
CID 63881095
4-[[benzyl(methyl)amino]methyl]pyridin-2-amine
CID 62472016
4-[(4-fluoro-N-methylanilino)methyl]pyridine-2-carbothioamide
CID 63883459
4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]pyridine-2-carbothioamide
CID 63882888
4-[(N-butylanilino)methyl]pyridine-2-carbothioamide
CID 64592322
4-[(N,4-dimethylanilino)methyl]pyridine-2-carbothioamide
CID 63881318
4-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]pyridine-2-carbothioamide
CID 63882102

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl(methyl)amino]methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[[benzyl(methyl)amino]methyl]pyridine-2-carbothioamide (CID 63882465) is 4-[[benzyl(methyl)amino]methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[[benzyl(methyl)amino]methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[[benzyl(methyl)amino]methyl]pyridine-2-carbothioamide is CN(Cc1ccccc1)Cc1ccnc(C(N)=S)c1.
What is the InChIKey of 4-[[benzyl(methyl)amino]methyl]pyridine-2-carbothioamide?
The InChIKey is XUADJUVJVUIHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-18(10-12-5-3-2-4-6-12)11-13-7-8-17-14(9-13)15(16)19/h2-9H,10-11H2,1H3,(H2,16,19).
What are the key properties of 4-[[benzyl(methyl)amino]methyl]pyridine-2-carbothioamide?
4-[[benzyl(methyl)amino]methyl]pyridine-2-carbothioamide has a molecular weight of 271.39 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl(methyl)amino]methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63882465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).