pyridin-4-ylthiourea

C6H7N3S — CID 2737249

IUPACpyridin-4-ylthiourea
SMILESNC(=S)Nc1ccncc1
InChIInChI=1S/C6H7N3S/c7-6(10)9-5-1-3-8-4-2-5/h1-4H,(H3,7,8,9,10)
InChIKeyHLOFIQOOOSRNFY-UHFFFAOYSA-N
MW153.21 g/mol
LogP0.74
Rot. Bonds1

About pyridin-4-ylthiourea

pyridin-4-ylthiourea (PubChem CID 2737249) has the molecular formula C6H7N3S and a molecular weight of 153.21 g/mol. Its IUPAC name is pyridin-4-ylthiourea.

Molecular Properties

Compound Namepyridin-4-ylthiourea
PubChem CID2737249
Molecular FormulaC6H7N3S
Molecular Weight153.21 g/mol
Exact Mass153.04
IUPAC Namepyridin-4-ylthiourea
SMILESNC(=S)Nc1ccncc1
InChIInChI=1S/C6H7N3S/c7-6(10)9-5-1-3-8-4-2-5/h1-4H,(H3,7,8,9,10)
InChIKeyHLOFIQOOOSRNFY-UHFFFAOYSA-N
XLogP0.74
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.21
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 pyridin-4-ylthiourea?
The IUPAC name of pyridin-4-ylthiourea (CID 2737249) is pyridin-4-ylthiourea.
What is the SMILES notation for pyridin-4-ylthiourea?
The canonical SMILES for pyridin-4-ylthiourea is NC(=S)Nc1ccncc1.
What is the InChIKey of pyridin-4-ylthiourea?
The InChIKey is HLOFIQOOOSRNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3S/c7-6(10)9-5-1-3-8-4-2-5/h1-4H,(H3,7,8,9,10).
What are the key properties of pyridin-4-ylthiourea?
pyridin-4-ylthiourea has a molecular weight of 153.21 g/mol, XLogP of 0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylthiourea is sourced from PubChem (CID 2737249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).