5-iodo-2-sulfanylidene-1H-pyrimidin-4-one

C4H3IN2OS — CID 3032445

💊View drug profile → iodothiouracil
IUPAC5-iodo-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1I
InChIInChI=1S/C4H3IN2OS/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
InChIKeyMYUHSNVSHMCUMD-UHFFFAOYSA-N
MW254.05 g/mol
LogP1.04
Rot. Bonds

About 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one

5-iodo-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 3032445) has the molecular formula C4H3IN2OS and a molecular weight of 254.05 g/mol. Its IUPAC name is 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID3032445
Molecular FormulaC4H3IN2OS
Molecular Weight254.05 g/mol
Exact Mass253.90
IUPAC Name5-iodo-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1I
InChIInChI=1S/C4H3IN2OS/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
InChIKeyMYUHSNVSHMCUMD-UHFFFAOYSA-N
XLogP1.04
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.05
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Fluoro-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
CID 10964651
5-Iodo-6-hydroxydihydro-pyrimidine
CID 9813284
5-Iodo-2-thiouracil monosodium salt
CID 57349231
Iodothiouracil sodium [who-DD]
CID 76963818
Iodothiouracil I-125
CID 134160033
1-Iodo-2-sulfanylidenepyrimidin-4-one
CID 54291416
3-iodo-2-sulfanylidene-1H-pyrimidin-4-one
CID 57351329
5-sulfanyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 148391261
1-(2-Iodoethyl)-2-sulfanylidenepyrimidin-4-one
CID 156334601
sodium 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one
CID 21150651
Sodium 5-iodo-2-sulfanylidenepyrimidin-1-id-4-one
CID 70697646
5-iodo-2-methylidene-1H-pyrimidin-4-one
CID 142177937

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one (CID 3032445) is 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]cc1I.
What is the InChIKey of 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is MYUHSNVSHMCUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3IN2OS/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9).
What are the key properties of 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one?
5-iodo-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 254.05 g/mol, XLogP of 1.04, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 3032445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).