2-(6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid

C7H8N2O2S — CID 83817339

IUPAC2-(6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESCc1[nH]c(=S)ncc1CC(=O)O
InChIInChI=1S/C7H8N2O2S/c1-4-5(2-6(10)11)3-8-7(12)9-4/h3H,2H2,1H3,(H,10,11)(H,8,9,12)
InChIKeyQBXCSNFNOVBFTL-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.07
Rot. Bonds2

About 2-(6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid

2-(6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (PubChem CID 83817339) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is 2-(6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
PubChem CID83817339
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name2-(6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESCc1[nH]c(=S)ncc1CC(=O)O
InChIInChI=1S/C7H8N2O2S/c1-4-5(2-6(10)11)3-8-7(12)9-4/h3H,2H2,1H3,(H,10,11)(H,8,9,12)
InChIKeyQBXCSNFNOVBFTL-UHFFFAOYSA-N
XLogP1.07
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
CID 84668331
5-butyl-6-methyl-1H-pyrimidine-2-thione
CID 154357950
2-(2,5-dimethyl-1H-pyrrol-3-yl)acetic acid
CID 82490406
2-[2-(methylamino)-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 84658879
2-(2-methyl-1H-imidazol-5-yl)acetic acid;hydrochloride
CID 67010725
2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)acetic acid
CID 83851930
2-(6-sulfanylidene-1H-pyrimidin-2-yl)acetic acid
CID 70472734
2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
CID 686779
2-[5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]acetic acid
CID 84677639
2-(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid
CID 83883587
7,7-dimethyl-2-sulfanylidene-1,5,6,8-tetrahydroquinazoline-5-carboxylic acid
CID 83871344
4-(2-methyl-1H-imidazol-5-yl)but-3-enoic acid
CID 170483000

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (CID 83817339) is 2-(6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is Cc1[nH]c(=S)ncc1CC(=O)O.
What is the InChIKey of 2-(6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The InChIKey is QBXCSNFNOVBFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c1-4-5(2-6(10)11)3-8-7(12)9-4/h3H,2H2,1H3,(H,10,11)(H,8,9,12).
What are the key properties of 2-(6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
2-(6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid has a molecular weight of 184.22 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 83817339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).