2-(methylamino)-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid

C7H9N3O3S — CID 57170569

IUPAC2-(methylamino)-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESCNC(C(=O)O)c1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C7H9N3O3S/c1-8-4(6(12)13)3-2-9-7(14)10-5(3)11/h2,4,8H,1H3,(H,12,13)(H2,9,10,11,14)
InChIKeyTXXNMYDWFWZIPM-UHFFFAOYSA-N
MW215.23 g/mol
LogP-0.22
Rot. Bonds3

About 2-(methylamino)-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid

2-(methylamino)-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (PubChem CID 57170569) has the molecular formula C7H9N3O3S and a molecular weight of 215.23 g/mol. Its IUPAC name is 2-(methylamino)-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(methylamino)-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
PubChem CID57170569
Molecular FormulaC7H9N3O3S
Molecular Weight215.23 g/mol
Exact Mass215.04
IUPAC Name2-(methylamino)-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESCNC(C(=O)O)c1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C7H9N3O3S/c1-8-4(6(12)13)3-2-9-7(14)10-5(3)11/h2,4,8H,1H3,(H,12,13)(H2,9,10,11,14)
InChIKeyTXXNMYDWFWZIPM-UHFFFAOYSA-N
XLogP-0.22
TPSA97.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 2-(methylamino)-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(methylamino)-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (CID 57170569) is 2-(methylamino)-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(methylamino)-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(methylamino)-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is CNC(C(=O)O)c1c[nH]c(=S)[nH]c1=O.
What is the InChIKey of 2-(methylamino)-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The InChIKey is TXXNMYDWFWZIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3S/c1-8-4(6(12)13)3-2-9-7(14)10-5(3)11/h2,4,8H,1H3,(H,12,13)(H2,9,10,11,14).
What are the key properties of 2-(methylamino)-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
2-(methylamino)-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid has a molecular weight of 215.23 g/mol, XLogP of -0.22, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 57170569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).