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

C9H12IN3OS — CID 136823711

IUPAC5-iodo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCSC2)c1I
InChIInChI=1S/C9H12IN3OS/c10-7-8(12-5-13-9(7)14)11-3-6-1-2-15-4-6/h5-6H,1-4H2,(H2,11,12,13,14)
InChIKeyJIPFNTFWEDVLKW-UHFFFAOYSA-N
MW337.19 g/mol
LogP1.54
Rot. Bonds3

About 5-iodo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one

5-iodo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one (PubChem CID 136823711) has the molecular formula C9H12IN3OS and a molecular weight of 337.19 g/mol. Its IUPAC name is 5-iodo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
PubChem CID136823711
Molecular FormulaC9H12IN3OS
Molecular Weight337.19 g/mol
Exact Mass336.97
IUPAC Name5-iodo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCSC2)c1I
InChIInChI=1S/C9H12IN3OS/c10-7-8(12-5-13-9(7)14)11-3-6-1-2-15-4-6/h5-6H,1-4H2,(H2,11,12,13,14)
InChIKeyJIPFNTFWEDVLKW-UHFFFAOYSA-N
XLogP1.54
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-iodo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726595
5-iodo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136762578
4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136762588
5-chloro-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136823715
4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136823716
5-bromo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136823717
5-amino-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136823721
5-iodo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
CID 136896824
4-[(1,1-dioxothiolan-2-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956950
5-iodo-4-[methyl(thiolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136970761
5-iodo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
CID 136975807
5-iodo-4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one
CID 136975816

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one (CID 136823711) is 5-iodo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2CCSC2)c1I.
What is the InChIKey of 5-iodo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one?
The InChIKey is JIPFNTFWEDVLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3OS/c10-7-8(12-5-13-9(7)14)11-3-6-1-2-15-4-6/h5-6H,1-4H2,(H2,11,12,13,14).
What are the key properties of 5-iodo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one?
5-iodo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one has a molecular weight of 337.19 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136823711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).