(6-sulfonyl-1H-pyrimidin-2-yl)thiourea

C5H6N4O2S2 — CID 154224291

IUPAC(6-sulfonyl-1H-pyrimidin-2-yl)thiourea
SMILESNC(=S)Nc1nccc(=S(=O)=O)[nH]1
InChIInChI=1S/C5H6N4O2S2/c6-4(12)9-5-7-2-1-3(8-5)13(10)11/h1-2H,(H4,6,7,8,9,12)
InChIKeyICWOWDKXFBCCMZ-UHFFFAOYSA-N
MW218.26 g/mol
LogP-0.52
Rot. Bonds1

About (6-sulfonyl-1H-pyrimidin-2-yl)thiourea

(6-sulfonyl-1H-pyrimidin-2-yl)thiourea (PubChem CID 154224291) has the molecular formula C5H6N4O2S2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (6-sulfonyl-1H-pyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name(6-sulfonyl-1H-pyrimidin-2-yl)thiourea
PubChem CID154224291
Molecular FormulaC5H6N4O2S2
Molecular Weight218.26 g/mol
Exact Mass217.99
IUPAC Name(6-sulfonyl-1H-pyrimidin-2-yl)thiourea
SMILESNC(=S)Nc1nccc(=S(=O)=O)[nH]1
InChIInChI=1S/C5H6N4O2S2/c6-4(12)9-5-7-2-1-3(8-5)13(10)11/h1-2H,(H4,6,7,8,9,12)
InChIKeyICWOWDKXFBCCMZ-UHFFFAOYSA-N
XLogP-0.52
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
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 (6-sulfonyl-1H-pyrimidin-2-yl)thiourea?
The IUPAC name of (6-sulfonyl-1H-pyrimidin-2-yl)thiourea (CID 154224291) is (6-sulfonyl-1H-pyrimidin-2-yl)thiourea.
What is the SMILES notation for (6-sulfonyl-1H-pyrimidin-2-yl)thiourea?
The canonical SMILES for (6-sulfonyl-1H-pyrimidin-2-yl)thiourea is NC(=S)Nc1nccc(=S(=O)=O)[nH]1.
What is the InChIKey of (6-sulfonyl-1H-pyrimidin-2-yl)thiourea?
The InChIKey is ICWOWDKXFBCCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O2S2/c6-4(12)9-5-7-2-1-3(8-5)13(10)11/h1-2H,(H4,6,7,8,9,12).
What are the key properties of (6-sulfonyl-1H-pyrimidin-2-yl)thiourea?
(6-sulfonyl-1H-pyrimidin-2-yl)thiourea has a molecular weight of 218.26 g/mol, XLogP of -0.52, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-sulfonyl-1H-pyrimidin-2-yl)thiourea is sourced from PubChem (CID 154224291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).