4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid

C7H9N3O2S — CID 83872022

IUPAC4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid
SMILESCN(C)c1cc(C(=O)O)[nH]c(=S)n1
InChIInChI=1S/C7H9N3O2S/c1-10(2)5-3-4(6(11)12)8-7(13)9-5/h3H,1-2H3,(H,11,12)(H,8,9,13)
InChIKeyLVWRFFAQUGGFQH-UHFFFAOYSA-N
MW199.24 g/mol
LogP0.90
Rot. Bonds2

About 4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid

4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid (PubChem CID 83872022) has the molecular formula C7H9N3O2S and a molecular weight of 199.24 g/mol. Its IUPAC name is 4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid
PubChem CID83872022
Molecular FormulaC7H9N3O2S
Molecular Weight199.24 g/mol
Exact Mass199.04
IUPAC Name4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid
SMILESCN(C)c1cc(C(=O)O)[nH]c(=S)n1
InChIInChI=1S/C7H9N3O2S/c1-10(2)5-3-4(6(11)12)8-7(13)9-5/h3H,1-2H3,(H,11,12)(H,8,9,13)
InChIKeyLVWRFFAQUGGFQH-UHFFFAOYSA-N
XLogP0.90
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.24
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-2-oxo-1H-pyrimidine-6-carboxylic acid
CID 83851913
5-bromo-4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid
CID 83867190
6-(dimethylamino)-1H-indole-2-carboxylic acid;hydrochloride
CID 17389553
6-(dimethylamino)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 83852290
methanol;4-oxo-1H-pyridine-2,6-dicarboxylic acid
CID 139061373
ethane;4-oxo-1H-pyridine-2,6-dicarboxylic acid
CID 143267178
4-amino-5-[2-(dimethylamino)ethyl]-1H-pyrrole-2-carboxylic acid
CID 82398978
6-(dimethylamino)-2-phenylpyrimidine-4-carboxylic acid
CID 82170133
6-(dimethylamino)-2-(1H-pyrrol-3-yl)pyrimidine-4-carboxylic acid
CID 116862425
6-sulfanylidene-1,5-dihydropyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 169156914
2-cyclobutyl-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid
CID 116862510
7-[(dimethylamino)methyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 91348892

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid (CID 83872022) is 4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid is CN(C)c1cc(C(=O)O)[nH]c(=S)n1.
What is the InChIKey of 4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid?
The InChIKey is LVWRFFAQUGGFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S/c1-10(2)5-3-4(6(11)12)8-7(13)9-5/h3H,1-2H3,(H,11,12)(H,8,9,13).
What are the key properties of 4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid?
4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid has a molecular weight of 199.24 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 83872022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).