2,5-diamino-4-sulfanyl-1H-pyrimidin-6-one

C4H6N4OS — CID 12737125

IUPAC2,5-diamino-4-sulfanyl-1H-pyrimidin-6-one
SMILESNc1nc(S)c(N)c(=O)[nH]1
InChIInChI=1S/C4H6N4OS/c5-1-2(9)7-4(6)8-3(1)10/h5H2,(H4,6,7,8,9,10)
InChIKeySQYCJTKTXXEQOG-UHFFFAOYSA-N
MW158.19 g/mol
LogP-0.78
Rot. Bonds

About 2,5-diamino-4-sulfanyl-1H-pyrimidin-6-one

2,5-diamino-4-sulfanyl-1H-pyrimidin-6-one (PubChem CID 12737125) has the molecular formula C4H6N4OS and a molecular weight of 158.19 g/mol. Its IUPAC name is 2,5-diamino-4-sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,5-diamino-4-sulfanyl-1H-pyrimidin-6-one
PubChem CID12737125
Molecular FormulaC4H6N4OS
Molecular Weight158.19 g/mol
Exact Mass158.03
IUPAC Name2,5-diamino-4-sulfanyl-1H-pyrimidin-6-one
SMILESNc1nc(S)c(N)c(=O)[nH]1
InChIInChI=1S/C4H6N4OS/c5-1-2(9)7-4(6)8-3(1)10/h5H2,(H4,6,7,8,9,10)
InChIKeySQYCJTKTXXEQOG-UHFFFAOYSA-N
XLogP-0.78
TPSA97.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.19
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2,5-diamino-4-sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2,5-diamino-4-sulfanyl-1H-pyrimidin-6-one (CID 12737125) is 2,5-diamino-4-sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2,5-diamino-4-sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2,5-diamino-4-sulfanyl-1H-pyrimidin-6-one is Nc1nc(S)c(N)c(=O)[nH]1.
What is the InChIKey of 2,5-diamino-4-sulfanyl-1H-pyrimidin-6-one?
The InChIKey is SQYCJTKTXXEQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4OS/c5-1-2(9)7-4(6)8-3(1)10/h5H2,(H4,6,7,8,9,10).
What are the key properties of 2,5-diamino-4-sulfanyl-1H-pyrimidin-6-one?
2,5-diamino-4-sulfanyl-1H-pyrimidin-6-one has a molecular weight of 158.19 g/mol, XLogP of -0.78, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-4-sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 12737125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).