4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one

C9H13N3OS — CID 136823716

IUPAC4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(NCC2CCSC2)nc[nH]1
InChIInChI=1S/C9H13N3OS/c13-9-3-8(11-6-12-9)10-4-7-1-2-14-5-7/h3,6-7H,1-2,4-5H2,(H2,10,11,12,13)
InChIKeyFGFCWJQVKJLYAL-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.93
Rot. Bonds3

About 4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one

4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one (PubChem CID 136823716) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
PubChem CID136823716
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(NCC2CCSC2)nc[nH]1
InChIInChI=1S/C9H13N3OS/c13-9-3-8(11-6-12-9)10-4-7-1-2-14-5-7/h3,6-7H,1-2,4-5H2,(H2,10,11,12,13)
InChIKeyFGFCWJQVKJLYAL-UHFFFAOYSA-N
XLogP0.93
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one (CID 136823716) is 4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one is O=c1cc(NCC2CCSC2)nc[nH]1.
What is the InChIKey of 4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one?
The InChIKey is FGFCWJQVKJLYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c13-9-3-8(11-6-12-9)10-4-7-1-2-14-5-7/h3,6-7H,1-2,4-5H2,(H2,10,11,12,13).
What are the key properties of 4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one?
4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one has a molecular weight of 211.29 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136823716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).