5-methyl-2,4-bis(sulfanylidene)-1H-pyrimidine-6-carboxylic acid

C6H6N2O2S2 — CID 3034553

IUPAC5-methyl-2,4-bis(sulfanylidene)-1H-pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c(=S)[nH]c1=S
InChIInChI=1S/C6H6N2O2S2/c1-2-3(5(9)10)7-6(12)8-4(2)11/h1H3,(H,9,10)(H2,7,8,11,12)
InChIKeyFLVVZBPMZIICFJ-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.81
Rot. Bonds1

About 5-methyl-2,4-bis(sulfanylidene)-1H-pyrimidine-6-carboxylic acid

5-methyl-2,4-bis(sulfanylidene)-1H-pyrimidine-6-carboxylic acid (PubChem CID 3034553) has the molecular formula C6H6N2O2S2 and a molecular weight of 202.26 g/mol. Its IUPAC name is 5-methyl-2,4-bis(sulfanylidene)-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2,4-bis(sulfanylidene)-1H-pyrimidine-6-carboxylic acid
PubChem CID3034553
Molecular FormulaC6H6N2O2S2
Molecular Weight202.26 g/mol
Exact Mass201.99
IUPAC Name5-methyl-2,4-bis(sulfanylidene)-1H-pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c(=S)[nH]c1=S
InChIInChI=1S/C6H6N2O2S2/c1-2-3(5(9)10)7-6(12)8-4(2)11/h1H3,(H,9,10)(H2,7,8,11,12)
InChIKeyFLVVZBPMZIICFJ-UHFFFAOYSA-N
XLogP1.81
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,4-bis(sulfanylidene)-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-2,4-bis(sulfanylidene)-1H-pyrimidine-6-carboxylic acid (CID 3034553) is 5-methyl-2,4-bis(sulfanylidene)-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-2,4-bis(sulfanylidene)-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-2,4-bis(sulfanylidene)-1H-pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)[nH]c(=S)[nH]c1=S.
What is the InChIKey of 5-methyl-2,4-bis(sulfanylidene)-1H-pyrimidine-6-carboxylic acid?
The InChIKey is FLVVZBPMZIICFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2S2/c1-2-3(5(9)10)7-6(12)8-4(2)11/h1H3,(H,9,10)(H2,7,8,11,12).
What are the key properties of 5-methyl-2,4-bis(sulfanylidene)-1H-pyrimidine-6-carboxylic acid?
5-methyl-2,4-bis(sulfanylidene)-1H-pyrimidine-6-carboxylic acid has a molecular weight of 202.26 g/mol, XLogP of 1.81, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,4-bis(sulfanylidene)-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 3034553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).