2-[(6-methyl-2-pyridinyl)methyl-propylamino]ethanethioamide

C12H19N3S — CID 79267093

IUPAC2-[(6-methyl-2-pyridinyl)methyl-propylamino]ethanethioamide
SMILESCCCN(CC(N)=S)Cc1cccc(C)n1
InChIInChI=1S/C12H19N3S/c1-3-7-15(9-12(13)16)8-11-6-4-5-10(2)14-11/h4-6H,3,7-9H2,1-2H3,(H2,13,16)
InChIKeyKSMNCSOQRVOKAE-UHFFFAOYSA-N
MW237.37 g/mol
LogP1.89
Rot. Bonds6

About 2-[(6-methyl-2-pyridinyl)methyl-propylamino]ethanethioamide

2-[(6-methyl-2-pyridinyl)methyl-propylamino]ethanethioamide (PubChem CID 79267093) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-[(6-methyl-2-pyridinyl)methyl-propylamino]ethanethioamide.

Molecular Properties

Compound Name2-[(6-methyl-2-pyridinyl)methyl-propylamino]ethanethioamide
PubChem CID79267093
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name2-[(6-methyl-2-pyridinyl)methyl-propylamino]ethanethioamide
SMILESCCCN(CC(N)=S)Cc1cccc(C)n1
InChIInChI=1S/C12H19N3S/c1-3-7-15(9-12(13)16)8-11-6-4-5-10(2)14-11/h4-6H,3,7-9H2,1-2H3,(H2,13,16)
InChIKeyKSMNCSOQRVOKAE-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
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

2-[(6-methyl-2-pyridinyl)methyl-propylamino]ethanol
CID 78996621
4-[[(6-methyl-2-pyridinyl)methyl-propylamino]methyl]aniline
CID 79267111
3-[cyclopropyl-[(6-methyl-2-pyridinyl)methyl]amino]propanethioamide
CID 79266921
[6-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methanol
CID 102022866
ethane;N-methyl-N-[(6-methyl-2-pyridinyl)methyl]acetamide
CID 143432699
N,N'-dibenzyl-N,N'-bis[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine
CID 102375752
(2S)-1-[ethyl-[(6-methyl-2-pyridinyl)methyl]amino]propan-2-ol
CID 103935273
1-[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]phenyl]-N,N-bis[(6-methyl-2-pyridinyl)methyl]methanamine
CID 11607609
2-[ethyl-[(6-methyl-2-pyridinyl)methyl]amino]pyrimidine-4-carbothioamide
CID 107547773
2-[2-(aminomethyl)phenyl]-N-ethyl-N-[(6-methyl-2-pyridinyl)methyl]ethanamine
CID 81314059
N,N'-diethyl-N'-[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine
CID 79267272
N'-hydroxy-2-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]ethanimidamide
CID 79267709

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-2-pyridinyl)methyl-propylamino]ethanethioamide?
The IUPAC name of 2-[(6-methyl-2-pyridinyl)methyl-propylamino]ethanethioamide (CID 79267093) is 2-[(6-methyl-2-pyridinyl)methyl-propylamino]ethanethioamide.
What is the SMILES notation for 2-[(6-methyl-2-pyridinyl)methyl-propylamino]ethanethioamide?
The canonical SMILES for 2-[(6-methyl-2-pyridinyl)methyl-propylamino]ethanethioamide is CCCN(CC(N)=S)Cc1cccc(C)n1.
What is the InChIKey of 2-[(6-methyl-2-pyridinyl)methyl-propylamino]ethanethioamide?
The InChIKey is KSMNCSOQRVOKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-3-7-15(9-12(13)16)8-11-6-4-5-10(2)14-11/h4-6H,3,7-9H2,1-2H3,(H2,13,16).
What are the key properties of 2-[(6-methyl-2-pyridinyl)methyl-propylamino]ethanethioamide?
2-[(6-methyl-2-pyridinyl)methyl-propylamino]ethanethioamide has a molecular weight of 237.37 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-2-pyridinyl)methyl-propylamino]ethanethioamide is sourced from PubChem (CID 79267093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).