5-amino-2-ethoxy-1H-pyrimidine-6-thione

C6H9N3OS — CID 119098426

IUPAC5-amino-2-ethoxy-1H-pyrimidine-6-thione
SMILESCCOc1ncc(N)c(=S)[nH]1
InChIInChI=1S/C6H9N3OS/c1-2-10-6-8-3-4(7)5(11)9-6/h3H,2,7H2,1H3,(H,8,9,11)
InChIKeyKAIHFBKDGQRZMU-UHFFFAOYSA-N
MW171.23 g/mol
LogP1.12
Rot. Bonds2

About 5-amino-2-ethoxy-1H-pyrimidine-6-thione

5-amino-2-ethoxy-1H-pyrimidine-6-thione (PubChem CID 119098426) has the molecular formula C6H9N3OS and a molecular weight of 171.23 g/mol. Its IUPAC name is 5-amino-2-ethoxy-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-amino-2-ethoxy-1H-pyrimidine-6-thione
PubChem CID119098426
Molecular FormulaC6H9N3OS
Molecular Weight171.23 g/mol
Exact Mass171.05
IUPAC Name5-amino-2-ethoxy-1H-pyrimidine-6-thione
SMILESCCOc1ncc(N)c(=S)[nH]1
InChIInChI=1S/C6H9N3OS/c1-2-10-6-8-3-4(7)5(11)9-6/h3H,2,7H2,1H3,(H,8,9,11)
InChIKeyKAIHFBKDGQRZMU-UHFFFAOYSA-N
XLogP1.12
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.23
LogP ≤ 51.12
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 5-amino-2-ethoxy-1H-pyrimidine-6-thione?
The IUPAC name of 5-amino-2-ethoxy-1H-pyrimidine-6-thione (CID 119098426) is 5-amino-2-ethoxy-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-amino-2-ethoxy-1H-pyrimidine-6-thione?
The canonical SMILES for 5-amino-2-ethoxy-1H-pyrimidine-6-thione is CCOc1ncc(N)c(=S)[nH]1.
What is the InChIKey of 5-amino-2-ethoxy-1H-pyrimidine-6-thione?
The InChIKey is KAIHFBKDGQRZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS/c1-2-10-6-8-3-4(7)5(11)9-6/h3H,2,7H2,1H3,(H,8,9,11).
What are the key properties of 5-amino-2-ethoxy-1H-pyrimidine-6-thione?
5-amino-2-ethoxy-1H-pyrimidine-6-thione has a molecular weight of 171.23 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-ethoxy-1H-pyrimidine-6-thione is sourced from PubChem (CID 119098426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).