4-(thiolan-2-ylmethylamino)-1H-pyrimidin-6-one

C9H13N3OS — CID 136976462

IUPAC4-(thiolan-2-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(NCC2CCCS2)nc[nH]1
InChIInChI=1S/C9H13N3OS/c13-9-4-8(11-6-12-9)10-5-7-2-1-3-14-7/h4,6-7H,1-3,5H2,(H2,10,11,12,13)
InChIKeyVNIIIMBSTDYILI-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.08
Rot. Bonds3

About 4-(thiolan-2-ylmethylamino)-1H-pyrimidin-6-one

4-(thiolan-2-ylmethylamino)-1H-pyrimidin-6-one (PubChem CID 136976462) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 4-(thiolan-2-ylmethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(thiolan-2-ylmethylamino)-1H-pyrimidin-6-one
PubChem CID136976462
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name4-(thiolan-2-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(NCC2CCCS2)nc[nH]1
InChIInChI=1S/C9H13N3OS/c13-9-4-8(11-6-12-9)10-5-7-2-1-3-14-7/h4,6-7H,1-3,5H2,(H2,10,11,12,13)
InChIKeyVNIIIMBSTDYILI-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
CID 136723623
4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726596
4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136762580
4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one
CID 136762590
4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one
CID 136762598
4-[(3-methylsulfanylcyclopentyl)amino]-1H-pyrimidin-6-one
CID 136778340
4-[(3-ethylsulfanylcyclopentyl)amino]-1H-pyrimidin-6-one
CID 136778346
4-[(2-methylsulfanylcyclopentyl)amino]-1H-pyrimidin-6-one
CID 136811839
4-[(2-ethylsulfanylcyclopentyl)amino]-1H-pyrimidin-6-one
CID 136811848
4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136823716
4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842323
4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842334

Frequently Asked Questions

What is the IUPAC name of 4-(thiolan-2-ylmethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-(thiolan-2-ylmethylamino)-1H-pyrimidin-6-one (CID 136976462) is 4-(thiolan-2-ylmethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(thiolan-2-ylmethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(thiolan-2-ylmethylamino)-1H-pyrimidin-6-one is O=c1cc(NCC2CCCS2)nc[nH]1.
What is the InChIKey of 4-(thiolan-2-ylmethylamino)-1H-pyrimidin-6-one?
The InChIKey is VNIIIMBSTDYILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c13-9-4-8(11-6-12-9)10-5-7-2-1-3-14-7/h4,6-7H,1-3,5H2,(H2,10,11,12,13).
What are the key properties of 4-(thiolan-2-ylmethylamino)-1H-pyrimidin-6-one?
4-(thiolan-2-ylmethylamino)-1H-pyrimidin-6-one has a molecular weight of 211.29 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiolan-2-ylmethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136976462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).