5-iodo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one

C9H12IN3OS — CID 136842320

IUPAC5-iodo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESC=CCSCCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H12IN3OS/c1-2-4-15-5-3-11-8-7(10)9(14)13-6-12-8/h2,6H,1,3-5H2,(H2,11,12,13,14)
InChIKeyQRCNYNDPCKTZCY-UHFFFAOYSA-N
MW337.19 g/mol
LogP1.71
Rot. Bonds6

About 5-iodo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one

5-iodo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one (PubChem CID 136842320) has the molecular formula C9H12IN3OS and a molecular weight of 337.19 g/mol. Its IUPAC name is 5-iodo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
PubChem CID136842320
Molecular FormulaC9H12IN3OS
Molecular Weight337.19 g/mol
Exact Mass336.97
IUPAC Name5-iodo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESC=CCSCCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H12IN3OS/c1-2-4-15-5-3-11-8-7(10)9(14)13-6-12-8/h2,6H,1,3-5H2,(H2,11,12,13,14)
InChIKeyQRCNYNDPCKTZCY-UHFFFAOYSA-N
XLogP1.71
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-prop-2-enylsulfanyl-1H-pyrimidin-6-one
CID 133638680
5-iodo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726595
5-amino-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842317
5-chloro-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842318
5-bromo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842321
4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842323
5-iodo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842331
4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842334
4-(2-ethylsulfinylethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136957262
5-iodo-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one
CID 136971571
5-iodo-4-(prop-2-enylamino)-1H-pyrimidin-6-one
CID 136975277
4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136975792

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one (CID 136842320) is 5-iodo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one is C=CCSCCNc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one?
The InChIKey is QRCNYNDPCKTZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3OS/c1-2-4-15-5-3-11-8-7(10)9(14)13-6-12-8/h2,6H,1,3-5H2,(H2,11,12,13,14).
What are the key properties of 5-iodo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one?
5-iodo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one has a molecular weight of 337.19 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136842320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).