2-[bis(pyridin-2-ylmethyl)amino]ethanedithioic acid

C14H15N3S2 — CID 140748007

IUPAC2-[bis(pyridin-2-ylmethyl)amino]ethanedithioic acid
SMILESS=C(S)CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C14H15N3S2/c18-14(19)11-17(9-12-5-1-3-7-15-12)10-13-6-2-4-8-16-13/h1-8H,9-11H2,(H,18,19)
InChIKeyUVTATOQEBLEWRX-UHFFFAOYSA-N
MW289.43 g/mol
LogP2.74
Rot. Bonds6

About 2-[bis(pyridin-2-ylmethyl)amino]ethanedithioic acid

2-[bis(pyridin-2-ylmethyl)amino]ethanedithioic acid (PubChem CID 140748007) has the molecular formula C14H15N3S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 2-[bis(pyridin-2-ylmethyl)amino]ethanedithioic acid.

Molecular Properties

Compound Name2-[bis(pyridin-2-ylmethyl)amino]ethanedithioic acid
PubChem CID140748007
Molecular FormulaC14H15N3S2
Molecular Weight289.43 g/mol
Exact Mass289.07
IUPAC Name2-[bis(pyridin-2-ylmethyl)amino]ethanedithioic acid
SMILESS=C(S)CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C14H15N3S2/c18-14(19)11-17(9-12-5-1-3-7-15-12)10-13-6-2-4-8-16-13/h1-8H,9-11H2,(H,18,19)
InChIKeyUVTATOQEBLEWRX-UHFFFAOYSA-N
XLogP2.74
TPSA29.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
[ethyl(pyridin-2-ylmethyl)amino]methanol
CID 20707216
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
(NE)-N-[1-[[(2E)-2-hydroxyiminopropyl]-(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine
CID 59821034
N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]pyrazin-2-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 102272513
ethane;N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 145471467
copper;bis(N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine);hydrogen peroxide
CID 58058036
N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 15846287
N'-[2-[2-aminoethyl(pyridin-2-ylmethyl)amino]ethyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 141183733
iron(2+);propan-2-ol;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;diisothiocyanate
CID 139136103
azanylidyneoxidanium;carbon monoxide;2-[carboxymethyl(pyridin-2-ylmethyl)amino]acetic acid;rhenium
CID 10344552

Frequently Asked Questions

What is the IUPAC name of 2-[bis(pyridin-2-ylmethyl)amino]ethanedithioic acid?
The IUPAC name of 2-[bis(pyridin-2-ylmethyl)amino]ethanedithioic acid (CID 140748007) is 2-[bis(pyridin-2-ylmethyl)amino]ethanedithioic acid.
What is the SMILES notation for 2-[bis(pyridin-2-ylmethyl)amino]ethanedithioic acid?
The canonical SMILES for 2-[bis(pyridin-2-ylmethyl)amino]ethanedithioic acid is S=C(S)CN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 2-[bis(pyridin-2-ylmethyl)amino]ethanedithioic acid?
The InChIKey is UVTATOQEBLEWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S2/c18-14(19)11-17(9-12-5-1-3-7-15-12)10-13-6-2-4-8-16-13/h1-8H,9-11H2,(H,18,19).
What are the key properties of 2-[bis(pyridin-2-ylmethyl)amino]ethanedithioic acid?
2-[bis(pyridin-2-ylmethyl)amino]ethanedithioic acid has a molecular weight of 289.43 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(pyridin-2-ylmethyl)amino]ethanedithioic acid is sourced from PubChem (CID 140748007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).