6-amino-1H-pyrimidine-4-thione

C4H5N3S — CID 3813846

IUPAC6-amino-1H-pyrimidine-4-thione
SMILESNc1cc(=S)nc[nH]1
InChIInChI=1S/C4H5N3S/c5-3-1-4(8)7-2-6-3/h1-2H,(H3,5,6,7,8)
InChIKeyXDIZJOWPBYQONT-UHFFFAOYSA-N
MW127.17 g/mol
LogP0.72
Rot. Bonds

About 6-amino-1H-pyrimidine-4-thione

6-amino-1H-pyrimidine-4-thione (PubChem CID 3813846) has the molecular formula C4H5N3S and a molecular weight of 127.17 g/mol. Its IUPAC name is 6-amino-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-amino-1H-pyrimidine-4-thione
PubChem CID3813846
Molecular FormulaC4H5N3S
Molecular Weight127.17 g/mol
Exact Mass127.02
IUPAC Name6-amino-1H-pyrimidine-4-thione
SMILESNc1cc(=S)nc[nH]1
InChIInChI=1S/C4H5N3S/c5-3-1-4(8)7-2-6-3/h1-2H,(H3,5,6,7,8)
InChIKeyXDIZJOWPBYQONT-UHFFFAOYSA-N
XLogP0.72
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.17
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-amino-1H-pyrimidine-4-thione?
The IUPAC name of 6-amino-1H-pyrimidine-4-thione (CID 3813846) is 6-amino-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-amino-1H-pyrimidine-4-thione?
The canonical SMILES for 6-amino-1H-pyrimidine-4-thione is Nc1cc(=S)nc[nH]1.
What is the InChIKey of 6-amino-1H-pyrimidine-4-thione?
The InChIKey is XDIZJOWPBYQONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3S/c5-3-1-4(8)7-2-6-3/h1-2H,(H3,5,6,7,8).
What are the key properties of 6-amino-1H-pyrimidine-4-thione?
6-amino-1H-pyrimidine-4-thione has a molecular weight of 127.17 g/mol, XLogP of 0.72, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1H-pyrimidine-4-thione is sourced from PubChem (CID 3813846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).