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

C9H10IN3OS — CID 136842331

IUPAC5-iodo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESC#CCSCCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H10IN3OS/c1-2-4-15-5-3-11-8-7(10)9(14)13-6-12-8/h1,6H,3-5H2,(H2,11,12,13,14)
InChIKeyFUCQPGSXWXFYHI-UHFFFAOYSA-N
MW335.17 g/mol
LogP1.15
Rot. Bonds5

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

5-iodo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one (PubChem CID 136842331) has the molecular formula C9H10IN3OS and a molecular weight of 335.17 g/mol. Its IUPAC name is 5-iodo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
PubChem CID136842331
Molecular FormulaC9H10IN3OS
Molecular Weight335.17 g/mol
Exact Mass334.96
IUPAC Name5-iodo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESC#CCSCCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H10IN3OS/c1-2-4-15-5-3-11-8-7(10)9(14)13-6-12-8/h1,6H,3-5H2,(H2,11,12,13,14)
InChIKeyFUCQPGSXWXFYHI-UHFFFAOYSA-N
XLogP1.15
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 51.15
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-iodo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726595
4-(2-ethylsulfonylethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136750486
5-iodo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842320
5-amino-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842327
5-chloro-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842329
5-bromo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842332
4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842334
5-iodo-4-(2-methylsulfinylpropylamino)-1H-pyrimidin-6-one
CID 136957212
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-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136975797
5-iodo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
CID 136975807

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one (CID 136842331) is 5-iodo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one is C#CCSCCNc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
The InChIKey is FUCQPGSXWXFYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10IN3OS/c1-2-4-15-5-3-11-8-7(10)9(14)13-6-12-8/h1,6H,3-5H2,(H2,11,12,13,14).
What are the key properties of 5-iodo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
5-iodo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one has a molecular weight of 335.17 g/mol, XLogP of 1.15, 5 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-ynylsulfanylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136842331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).