2-[[4-amino-6-[(2-sulfanylethylamino)methyl]-2-pyridinyl]methylamino]ethanethiol

C11H20N4S2 — CID 102422735

IUPAC2-[[4-amino-6-[(2-sulfanylethylamino)methyl]-2-pyridinyl]methylamino]ethanethiol
SMILESNc1cc(CNCCS)nc(CNCCS)c1
InChIInChI=1S/C11H20N4S2/c12-9-5-10(7-13-1-3-16)15-11(6-9)8-14-2-4-17/h5-6,13-14,16-17H,1-4,7-8H2,(H2,12,15)
InChIKeyCALKADVFNMHWOF-UHFFFAOYSA-N
MW272.44 g/mol
LogP0.70
Rot. Bonds8

About 2-[[4-amino-6-[(2-sulfanylethylamino)methyl]-2-pyridinyl]methylamino]ethanethiol

2-[[4-amino-6-[(2-sulfanylethylamino)methyl]-2-pyridinyl]methylamino]ethanethiol (PubChem CID 102422735) has the molecular formula C11H20N4S2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 2-[[4-amino-6-[(2-sulfanylethylamino)methyl]-2-pyridinyl]methylamino]ethanethiol.

Molecular Properties

Compound Name2-[[4-amino-6-[(2-sulfanylethylamino)methyl]-2-pyridinyl]methylamino]ethanethiol
PubChem CID102422735
Molecular FormulaC11H20N4S2
Molecular Weight272.44 g/mol
Exact Mass272.11
IUPAC Name2-[[4-amino-6-[(2-sulfanylethylamino)methyl]-2-pyridinyl]methylamino]ethanethiol
SMILESNc1cc(CNCCS)nc(CNCCS)c1
InChIInChI=1S/C11H20N4S2/c12-9-5-10(7-13-1-3-16)15-11(6-9)8-14-2-4-17/h5-6,13-14,16-17H,1-4,7-8H2,(H2,12,15)
InChIKeyCALKADVFNMHWOF-UHFFFAOYSA-N
XLogP0.70
TPSA62.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-[(2-sulfanylethylamino)methyl]-2-pyridinyl]methylamino]ethanethiol?
The IUPAC name of 2-[[4-amino-6-[(2-sulfanylethylamino)methyl]-2-pyridinyl]methylamino]ethanethiol (CID 102422735) is 2-[[4-amino-6-[(2-sulfanylethylamino)methyl]-2-pyridinyl]methylamino]ethanethiol.
What is the SMILES notation for 2-[[4-amino-6-[(2-sulfanylethylamino)methyl]-2-pyridinyl]methylamino]ethanethiol?
The canonical SMILES for 2-[[4-amino-6-[(2-sulfanylethylamino)methyl]-2-pyridinyl]methylamino]ethanethiol is Nc1cc(CNCCS)nc(CNCCS)c1.
What is the InChIKey of 2-[[4-amino-6-[(2-sulfanylethylamino)methyl]-2-pyridinyl]methylamino]ethanethiol?
The InChIKey is CALKADVFNMHWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S2/c12-9-5-10(7-13-1-3-16)15-11(6-9)8-14-2-4-17/h5-6,13-14,16-17H,1-4,7-8H2,(H2,12,15).
What are the key properties of 2-[[4-amino-6-[(2-sulfanylethylamino)methyl]-2-pyridinyl]methylamino]ethanethiol?
2-[[4-amino-6-[(2-sulfanylethylamino)methyl]-2-pyridinyl]methylamino]ethanethiol has a molecular weight of 272.44 g/mol, XLogP of 0.70, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-[(2-sulfanylethylamino)methyl]-2-pyridinyl]methylamino]ethanethiol is sourced from PubChem (CID 102422735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).