1-(5-bromo-2-pyridinyl)-3-phenylthiourea

C12H10BrN3S — CID 874847

IUPAC1-(5-bromo-2-pyridinyl)-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1ccc(Br)cn1
InChIInChI=1S/C12H10BrN3S/c13-9-6-7-11(14-8-9)16-12(17)15-10-4-2-1-3-5-10/h1-8H,(H2,14,15,16,17)
InChIKeyWNZLSKSGJXNFOY-UHFFFAOYSA-N
MW308.20 g/mol
LogP3.65
Rot. Bonds2

About 1-(5-bromo-2-pyridinyl)-3-phenylthiourea

1-(5-bromo-2-pyridinyl)-3-phenylthiourea (PubChem CID 874847) has the molecular formula C12H10BrN3S and a molecular weight of 308.20 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-phenylthiourea
PubChem CID874847
Molecular FormulaC12H10BrN3S
Molecular Weight308.20 g/mol
Exact Mass306.98
IUPAC Name1-(5-bromo-2-pyridinyl)-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1ccc(Br)cn1
InChIInChI=1S/C12H10BrN3S/c13-9-6-7-11(14-8-9)16-12(17)15-10-4-2-1-3-5-10/h1-8H,(H2,14,15,16,17)
InChIKeyWNZLSKSGJXNFOY-UHFFFAOYSA-N
XLogP3.65
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 53.65
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-(5-bromo-2-pyridinyl)-3-phenylthiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-phenylthiourea (CID 874847) is 1-(5-bromo-2-pyridinyl)-3-phenylthiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-phenylthiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-phenylthiourea is S=C(Nc1ccccc1)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-phenylthiourea?
The InChIKey is WNZLSKSGJXNFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3S/c13-9-6-7-11(14-8-9)16-12(17)15-10-4-2-1-3-5-10/h1-8H,(H2,14,15,16,17).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-phenylthiourea?
1-(5-bromo-2-pyridinyl)-3-phenylthiourea has a molecular weight of 308.20 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-phenylthiourea is sourced from PubChem (CID 874847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).