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

C12H19N3S — CID 60915227

IUPAC3-[methyl(2-pyridin-2-ylethyl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)CCc1ccccn1
InChIInChI=1S/C12H19N3S/c1-10(9-12(13)16)15(2)8-6-11-5-3-4-7-14-11/h3-5,7,10H,6,8-9H2,1-2H3,(H2,13,16)
InChIKeyYNLBAUFFRLUXCV-UHFFFAOYSA-N
MW237.37 g/mol
LogP1.62
Rot. Bonds6

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

3-[methyl(2-pyridin-2-ylethyl)amino]butanethioamide (PubChem CID 60915227) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 3-[methyl(2-pyridin-2-ylethyl)amino]butanethioamide.

Molecular Properties

Compound Name3-[methyl(2-pyridin-2-ylethyl)amino]butanethioamide
PubChem CID60915227
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name3-[methyl(2-pyridin-2-ylethyl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)CCc1ccccn1
InChIInChI=1S/C12H19N3S/c1-10(9-12(13)16)15(2)8-6-11-5-3-4-7-14-11/h3-5,7,10H,6,8-9H2,1-2H3,(H2,13,16)
InChIKeyYNLBAUFFRLUXCV-UHFFFAOYSA-N
XLogP1.62
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 51.62
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(pyridin-2-ylmethyl)amino]butanethioamide
CID 60914342
ethane;N-methyl-N-(2-pyridin-2-ylethyl)propan-2-amine
CID 142585406
2-N-methyl-1-N-(2-methylpropyl)-2-N-(2-pyridin-2-ylethyl)propane-1,2-diamine
CID 62417470
3-[methyl(pyrimidin-2-ylmethyl)amino]butanethioamide
CID 63224147
N'-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]butanimidamide
CID 76915553
3-methyl-2-[methyl(2-pyridin-2-ylethyl)amino]butan-1-ol
CID 115137806
3-[methyl(2-pyridin-2-ylethyl)amino]-3-phenylpropanoic acid
CID 63069614
2-amino-2-methyl-4-[methyl(2-pyridin-2-ylethyl)amino]pentanenitrile
CID 64696510
3-ethyl-2-N-methyl-2-N-(2-pyridin-2-ylethyl)pentane-1,2-diamine
CID 43187234
2-[methyl(2-pyridin-2-ylethyl)amino]-1-phenylpropan-1-one
CID 43228048
methyl(2-pyridin-2-ylethyl)carbamodithioic acid
CID 88510653
4-amino-N,N-diethyl-3-[methyl(2-pyridin-2-ylethyl)amino]butanamide
CID 66430451

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-pyridin-2-ylethyl)amino]butanethioamide?
The IUPAC name of 3-[methyl(2-pyridin-2-ylethyl)amino]butanethioamide (CID 60915227) is 3-[methyl(2-pyridin-2-ylethyl)amino]butanethioamide.
What is the SMILES notation for 3-[methyl(2-pyridin-2-ylethyl)amino]butanethioamide?
The canonical SMILES for 3-[methyl(2-pyridin-2-ylethyl)amino]butanethioamide is CC(CC(N)=S)N(C)CCc1ccccn1.
What is the InChIKey of 3-[methyl(2-pyridin-2-ylethyl)amino]butanethioamide?
The InChIKey is YNLBAUFFRLUXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-10(9-12(13)16)15(2)8-6-11-5-3-4-7-14-11/h3-5,7,10H,6,8-9H2,1-2H3,(H2,13,16).
What are the key properties of 3-[methyl(2-pyridin-2-ylethyl)amino]butanethioamide?
3-[methyl(2-pyridin-2-ylethyl)amino]butanethioamide has a molecular weight of 237.37 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-pyridin-2-ylethyl)amino]butanethioamide is sourced from PubChem (CID 60915227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).