1-phenyl-3-pyridin-2-ylthiourea

C12H11N3S — CID 701009

IUPAC1-phenyl-3-pyridin-2-ylthiourea
SMILESS=C(Nc1ccccc1)Nc1ccccn1
InChIInChI=1S/C12H11N3S/c16-12(14-10-6-2-1-3-7-10)15-11-8-4-5-9-13-11/h1-9H,(H2,13,14,15,16)
InChIKeyJFHXWMRFXORESD-UHFFFAOYSA-N
MW229.31 g/mol
LogP2.89
Rot. Bonds2

About 1-phenyl-3-pyridin-2-ylthiourea

1-phenyl-3-pyridin-2-ylthiourea (PubChem CID 701009) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is 1-phenyl-3-pyridin-2-ylthiourea.

Molecular Properties

Compound Name1-phenyl-3-pyridin-2-ylthiourea
PubChem CID701009
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Name1-phenyl-3-pyridin-2-ylthiourea
SMILESS=C(Nc1ccccc1)Nc1ccccn1
InChIInChI=1S/C12H11N3S/c16-12(14-10-6-2-1-3-7-10)15-11-8-4-5-9-13-11/h1-9H,(H2,13,14,15,16)
InChIKeyJFHXWMRFXORESD-UHFFFAOYSA-N
XLogP2.89
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 52.89
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 1-phenyl-3-pyridin-2-ylthiourea?
The IUPAC name of 1-phenyl-3-pyridin-2-ylthiourea (CID 701009) is 1-phenyl-3-pyridin-2-ylthiourea.
What is the SMILES notation for 1-phenyl-3-pyridin-2-ylthiourea?
The canonical SMILES for 1-phenyl-3-pyridin-2-ylthiourea is S=C(Nc1ccccc1)Nc1ccccn1.
What is the InChIKey of 1-phenyl-3-pyridin-2-ylthiourea?
The InChIKey is JFHXWMRFXORESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S/c16-12(14-10-6-2-1-3-7-10)15-11-8-4-5-9-13-11/h1-9H,(H2,13,14,15,16).
What are the key properties of 1-phenyl-3-pyridin-2-ylthiourea?
1-phenyl-3-pyridin-2-ylthiourea has a molecular weight of 229.31 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-pyridin-2-ylthiourea is sourced from PubChem (CID 701009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).