2-iodo-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

C6H4IN3S — CID 138700328

IUPAC2-iodo-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1[nH]c(I)nc(=S)c1C#N
InChIInChI=1S/C6H4IN3S/c1-3-4(2-8)5(11)10-6(7)9-3/h1H3,(H,9,10,11)
InChIKeySKFIKVDMXSXCNH-UHFFFAOYSA-N
MW277.09 g/mol
LogP1.92
Rot. Bonds

About 2-iodo-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

2-iodo-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 138700328) has the molecular formula C6H4IN3S and a molecular weight of 277.09 g/mol. Its IUPAC name is 2-iodo-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-iodo-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID138700328
Molecular FormulaC6H4IN3S
Molecular Weight277.09 g/mol
Exact Mass276.92
IUPAC Name2-iodo-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1[nH]c(I)nc(=S)c1C#N
InChIInChI=1S/C6H4IN3S/c1-3-4(2-8)5(11)10-6(7)9-3/h1H3,(H,9,10,11)
InChIKeySKFIKVDMXSXCNH-UHFFFAOYSA-N
XLogP1.92
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.09
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-iodo-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 138700328) is 2-iodo-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-iodo-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-iodo-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is Cc1[nH]c(I)nc(=S)c1C#N.
What is the InChIKey of 2-iodo-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is SKFIKVDMXSXCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4IN3S/c1-3-4(2-8)5(11)10-6(7)9-3/h1H3,(H,9,10,11).
What are the key properties of 2-iodo-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
2-iodo-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 277.09 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 138700328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).