2-[(4,6-dimethylpyrimidin-2-yl)amino]ethanethiol

C8H13N3S — CID 3136555

IUPAC2-[(4,6-dimethylpyrimidin-2-yl)amino]ethanethiol
SMILESCc1cc(C)nc(NCCS)n1
InChIInChI=1S/C8H13N3S/c1-6-5-7(2)11-8(10-6)9-3-4-12/h5,12H,3-4H2,1-2H3,(H,9,10,11)
InChIKeyJTHWEPBZOUPPCF-UHFFFAOYSA-N
MW183.28 g/mol
LogP1.44
Rot. Bonds3

About 2-[(4,6-dimethylpyrimidin-2-yl)amino]ethanethiol

2-[(4,6-dimethylpyrimidin-2-yl)amino]ethanethiol (PubChem CID 3136555) has the molecular formula C8H13N3S and a molecular weight of 183.28 g/mol. Its IUPAC name is 2-[(4,6-dimethylpyrimidin-2-yl)amino]ethanethiol.

Molecular Properties

Compound Name2-[(4,6-dimethylpyrimidin-2-yl)amino]ethanethiol
PubChem CID3136555
Molecular FormulaC8H13N3S
Molecular Weight183.28 g/mol
Exact Mass183.08
IUPAC Name2-[(4,6-dimethylpyrimidin-2-yl)amino]ethanethiol
SMILESCc1cc(C)nc(NCCS)n1
InChIInChI=1S/C8H13N3S/c1-6-5-7(2)11-8(10-6)9-3-4-12/h5,12H,3-4H2,1-2H3,(H,9,10,11)
InChIKeyJTHWEPBZOUPPCF-UHFFFAOYSA-N
XLogP1.44
TPSA37.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)amino]ethanethiol?
The IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)amino]ethanethiol (CID 3136555) is 2-[(4,6-dimethylpyrimidin-2-yl)amino]ethanethiol.
What is the SMILES notation for 2-[(4,6-dimethylpyrimidin-2-yl)amino]ethanethiol?
The canonical SMILES for 2-[(4,6-dimethylpyrimidin-2-yl)amino]ethanethiol is Cc1cc(C)nc(NCCS)n1.
What is the InChIKey of 2-[(4,6-dimethylpyrimidin-2-yl)amino]ethanethiol?
The InChIKey is JTHWEPBZOUPPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S/c1-6-5-7(2)11-8(10-6)9-3-4-12/h5,12H,3-4H2,1-2H3,(H,9,10,11).
What are the key properties of 2-[(4,6-dimethylpyrimidin-2-yl)amino]ethanethiol?
2-[(4,6-dimethylpyrimidin-2-yl)amino]ethanethiol has a molecular weight of 183.28 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethylpyrimidin-2-yl)amino]ethanethiol is sourced from PubChem (CID 3136555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).