2-cyclopropyl-6-(pyridin-2-ylmethylamino)-1H-pyrimidine-4-thione

C13H14N4S — CID 82457492

IUPAC2-cyclopropyl-6-(pyridin-2-ylmethylamino)-1H-pyrimidine-4-thione
SMILESS=c1cc(NCc2ccccn2)[nH]c(C2CC2)n1
InChIInChI=1S/C13H14N4S/c18-12-7-11(16-13(17-12)9-4-5-9)15-8-10-3-1-2-6-14-10/h1-3,6-7,9H,4-5,8H2,(H2,15,16,17,18)
InChIKeySTSYJUXJNCEOSN-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.02
Rot. Bonds4

About 2-cyclopropyl-6-(pyridin-2-ylmethylamino)-1H-pyrimidine-4-thione

2-cyclopropyl-6-(pyridin-2-ylmethylamino)-1H-pyrimidine-4-thione (PubChem CID 82457492) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 2-cyclopropyl-6-(pyridin-2-ylmethylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-cyclopropyl-6-(pyridin-2-ylmethylamino)-1H-pyrimidine-4-thione
PubChem CID82457492
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name2-cyclopropyl-6-(pyridin-2-ylmethylamino)-1H-pyrimidine-4-thione
SMILESS=c1cc(NCc2ccccn2)[nH]c(C2CC2)n1
InChIInChI=1S/C13H14N4S/c18-12-7-11(16-13(17-12)9-4-5-9)15-8-10-3-1-2-6-14-10/h1-3,6-7,9H,4-5,8H2,(H2,15,16,17,18)
InChIKeySTSYJUXJNCEOSN-UHFFFAOYSA-N
XLogP3.02
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-(pyridin-2-ylmethylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-cyclopropyl-6-(pyridin-2-ylmethylamino)-1H-pyrimidine-4-thione (CID 82457492) is 2-cyclopropyl-6-(pyridin-2-ylmethylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-cyclopropyl-6-(pyridin-2-ylmethylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-cyclopropyl-6-(pyridin-2-ylmethylamino)-1H-pyrimidine-4-thione is S=c1cc(NCc2ccccn2)[nH]c(C2CC2)n1.
What is the InChIKey of 2-cyclopropyl-6-(pyridin-2-ylmethylamino)-1H-pyrimidine-4-thione?
The InChIKey is STSYJUXJNCEOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c18-12-7-11(16-13(17-12)9-4-5-9)15-8-10-3-1-2-6-14-10/h1-3,6-7,9H,4-5,8H2,(H2,15,16,17,18).
What are the key properties of 2-cyclopropyl-6-(pyridin-2-ylmethylamino)-1H-pyrimidine-4-thione?
2-cyclopropyl-6-(pyridin-2-ylmethylamino)-1H-pyrimidine-4-thione has a molecular weight of 258.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-(pyridin-2-ylmethylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).