3-[methyl(pyridin-2-ylmethyl)amino]butanethioamide

C11H17N3S — CID 60914342

IUPAC3-[methyl(pyridin-2-ylmethyl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)Cc1ccccn1
InChIInChI=1S/C11H17N3S/c1-9(7-11(12)15)14(2)8-10-5-3-4-6-13-10/h3-6,9H,7-8H2,1-2H3,(H2,12,15)
InChIKeyAEQYAPVAYQRJIS-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.58
Rot. Bonds5

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

3-[methyl(pyridin-2-ylmethyl)amino]butanethioamide (PubChem CID 60914342) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-[methyl(pyridin-2-ylmethyl)amino]butanethioamide.

Molecular Properties

Compound Name3-[methyl(pyridin-2-ylmethyl)amino]butanethioamide
PubChem CID60914342
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name3-[methyl(pyridin-2-ylmethyl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)Cc1ccccn1
InChIInChI=1S/C11H17N3S/c1-9(7-11(12)15)14(2)8-10-5-3-4-6-13-10/h3-6,9H,7-8H2,1-2H3,(H2,12,15)
InChIKeyAEQYAPVAYQRJIS-UHFFFAOYSA-N
XLogP1.58
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.58
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

3-[methyl(2-pyridin-2-ylethyl)amino]butanethioamide
CID 60915227
3-[methyl(pyrimidin-2-ylmethyl)amino]butanethioamide
CID 63224147
3-N-methyl-3-N-(pyridin-2-ylmethyl)butane-1,3-diamine
CID 60914164
4-[methyl(pyridin-2-ylmethyl)amino]pentanehydrazide
CID 63572365
4-amino-3-[methyl(pyridin-2-ylmethyl)amino]butanamide
CID 66427540
2-N-ethyl-4-N-methyl-4-N-(pyridin-2-ylmethyl)pentane-2,4-diamine
CID 64706979
4-[methyl(pyridin-2-ylmethyl)amino]butanethioamide
CID 43565021
3-[(2,3-difluorophenyl)methyl-methylamino]butanethioamide
CID 55176274
1-N-butyl-2-N-methyl-2-N-(pyridin-2-ylmethyl)propane-1,2-diamine
CID 55089385
6-[methyl(pyridin-2-ylmethyl)amino]pyridine-3-carbothioamide
CID 43565707
(1R,2R)-N,N'-dimethyl-1,2-diphenyl-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 177492952
2-[methyl(pyridin-2-ylmethyl)amino]phenol
CID 100991764

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(pyridin-2-ylmethyl)amino]butanethioamide?
The IUPAC name of 3-[methyl(pyridin-2-ylmethyl)amino]butanethioamide (CID 60914342) is 3-[methyl(pyridin-2-ylmethyl)amino]butanethioamide.
What is the SMILES notation for 3-[methyl(pyridin-2-ylmethyl)amino]butanethioamide?
The canonical SMILES for 3-[methyl(pyridin-2-ylmethyl)amino]butanethioamide is CC(CC(N)=S)N(C)Cc1ccccn1.
What is the InChIKey of 3-[methyl(pyridin-2-ylmethyl)amino]butanethioamide?
The InChIKey is AEQYAPVAYQRJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-9(7-11(12)15)14(2)8-10-5-3-4-6-13-10/h3-6,9H,7-8H2,1-2H3,(H2,12,15).
What are the key properties of 3-[methyl(pyridin-2-ylmethyl)amino]butanethioamide?
3-[methyl(pyridin-2-ylmethyl)amino]butanethioamide has a molecular weight of 223.34 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(pyridin-2-ylmethyl)amino]butanethioamide is sourced from PubChem (CID 60914342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).