(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)urea

C5H6N4O2S — CID 3333002

IUPAC(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)urea
SMILESNC(=O)Nc1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/C5H6N4O2S/c6-4(11)7-2-1-3(10)9-5(12)8-2/h1H,(H5,6,7,8,9,10,11,12)
InChIKeyFXEVPWHVNOZFHA-UHFFFAOYSA-N
MW186.20 g/mol
LogP-0.08
Rot. Bonds1

About (4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)urea

(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)urea (PubChem CID 3333002) has the molecular formula C5H6N4O2S and a molecular weight of 186.20 g/mol. Its IUPAC name is (4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)urea.

Molecular Properties

Compound Name(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)urea
PubChem CID3333002
Molecular FormulaC5H6N4O2S
Molecular Weight186.20 g/mol
Exact Mass186.02
IUPAC Name(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)urea
SMILESNC(=O)Nc1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/C5H6N4O2S/c6-4(11)7-2-1-3(10)9-5(12)8-2/h1H,(H5,6,7,8,9,10,11,12)
InChIKeyFXEVPWHVNOZFHA-UHFFFAOYSA-N
XLogP-0.08
TPSA103.77 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.20
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
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 (4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)urea?
The IUPAC name of (4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)urea (CID 3333002) is (4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)urea.
What is the SMILES notation for (4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)urea?
The canonical SMILES for (4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)urea is NC(=O)Nc1cc(=O)[nH]c(=S)[nH]1.
What is the InChIKey of (4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)urea?
The InChIKey is FXEVPWHVNOZFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O2S/c6-4(11)7-2-1-3(10)9-5(12)8-2/h1H,(H5,6,7,8,9,10,11,12).
What are the key properties of (4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)urea?
(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)urea has a molecular weight of 186.20 g/mol, XLogP of -0.08, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)urea is sourced from PubChem (CID 3333002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).