3-[methyl(2-pyridin-4-ylethyl)amino]pentanethioamide

C13H21N3S — CID 54945704

IUPAC3-[methyl(2-pyridin-4-ylethyl)amino]pentanethioamide
SMILESCCC(CC(N)=S)N(C)CCc1ccncc1
InChIInChI=1S/C13H21N3S/c1-3-12(10-13(14)17)16(2)9-6-11-4-7-15-8-5-11/h4-5,7-8,12H,3,6,9-10H2,1-2H3,(H2,14,17)
InChIKeyVMGZRTWKFMZVKP-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.01
Rot. Bonds7

About 3-[methyl(2-pyridin-4-ylethyl)amino]pentanethioamide

3-[methyl(2-pyridin-4-ylethyl)amino]pentanethioamide (PubChem CID 54945704) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 3-[methyl(2-pyridin-4-ylethyl)amino]pentanethioamide.

Molecular Properties

Compound Name3-[methyl(2-pyridin-4-ylethyl)amino]pentanethioamide
PubChem CID54945704
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name3-[methyl(2-pyridin-4-ylethyl)amino]pentanethioamide
SMILESCCC(CC(N)=S)N(C)CCc1ccncc1
InChIInChI=1S/C13H21N3S/c1-3-12(10-13(14)17)16(2)9-6-11-4-7-15-8-5-11/h4-5,7-8,12H,3,6,9-10H2,1-2H3,(H2,14,17)
InChIKeyVMGZRTWKFMZVKP-UHFFFAOYSA-N
XLogP2.01
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.01
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

1-N-tert-butyl-2-N-methyl-2-N-(2-pyridin-4-ylethyl)butane-1,2-diamine
CID 55074145
2-N-methyl-2-N-(2-pyridin-4-ylethyl)pentane-2,3-diamine
CID 60913377
3-[butyl(methyl)amino]pentanethioamide
CID 43174954
1-N-cyclopropyl-2-N-methyl-2-N-(2-pyridin-4-ylethyl)butane-1,2-diamine
CID 62427612
3-[methyl(pyridin-4-yl)amino]butanethioamide
CID 63223974
4-amino-N-tert-butyl-3-[methyl(2-pyridin-4-ylethyl)amino]butanamide
CID 66430410
4,4,4-trifluoro-3-[methyl(2-pyridin-4-ylethyl)amino]butanoic acid
CID 63067094
(2S)-1-N-methyl-1-N-(2-pyridin-4-ylethyl)butane-1,2-diamine
CID 7138367
3-[methyl(2-pyridin-4-ylethylsulfonyl)amino]propanethioamide
CID 60892675
3-[methyl(pyridin-4-ylmethyl)amino]-3-phenylpropanethioamide
CID 62779783
2-amino-2-methyl-4-[methyl(2-pyridin-4-ylethyl)amino]pentanenitrile
CID 64726284
(2R,3R)-1-N,3-dimethyl-1-N-(2-pyridin-4-ylethyl)pentane-1,2-diamine
CID 94174191

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-pyridin-4-ylethyl)amino]pentanethioamide?
The IUPAC name of 3-[methyl(2-pyridin-4-ylethyl)amino]pentanethioamide (CID 54945704) is 3-[methyl(2-pyridin-4-ylethyl)amino]pentanethioamide.
What is the SMILES notation for 3-[methyl(2-pyridin-4-ylethyl)amino]pentanethioamide?
The canonical SMILES for 3-[methyl(2-pyridin-4-ylethyl)amino]pentanethioamide is CCC(CC(N)=S)N(C)CCc1ccncc1.
What is the InChIKey of 3-[methyl(2-pyridin-4-ylethyl)amino]pentanethioamide?
The InChIKey is VMGZRTWKFMZVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-3-12(10-13(14)17)16(2)9-6-11-4-7-15-8-5-11/h4-5,7-8,12H,3,6,9-10H2,1-2H3,(H2,14,17).
What are the key properties of 3-[methyl(2-pyridin-4-ylethyl)amino]pentanethioamide?
3-[methyl(2-pyridin-4-ylethyl)amino]pentanethioamide has a molecular weight of 251.40 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-pyridin-4-ylethyl)amino]pentanethioamide is sourced from PubChem (CID 54945704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).