1-(5-bromo-2-pyridinyl)-3-(3-oxo-3-phenylpropyl)thiourea

C15H14BrN3OS — CID 3003668

IUPAC1-(5-bromo-2-pyridinyl)-3-(3-oxo-3-phenylpropyl)thiourea
SMILESO=C(CCNC(=S)Nc1ccc(Br)cn1)c1ccccc1
InChIInChI=1S/C15H14BrN3OS/c16-12-6-7-14(18-10-12)19-15(21)17-9-8-13(20)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,17,18,19,21)
InChIKeyAFFQZHLXYGSFIV-UHFFFAOYSA-N
MW364.27 g/mol
LogP3.40
Rot. Bonds5

About 1-(5-bromo-2-pyridinyl)-3-(3-oxo-3-phenylpropyl)thiourea

1-(5-bromo-2-pyridinyl)-3-(3-oxo-3-phenylpropyl)thiourea (PubChem CID 3003668) has the molecular formula C15H14BrN3OS and a molecular weight of 364.27 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-(3-oxo-3-phenylpropyl)thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-(3-oxo-3-phenylpropyl)thiourea
PubChem CID3003668
Molecular FormulaC15H14BrN3OS
Molecular Weight364.27 g/mol
Exact Mass363.00
IUPAC Name1-(5-bromo-2-pyridinyl)-3-(3-oxo-3-phenylpropyl)thiourea
SMILESO=C(CCNC(=S)Nc1ccc(Br)cn1)c1ccccc1
InChIInChI=1S/C15H14BrN3OS/c16-12-6-7-14(18-10-12)19-15(21)17-9-8-13(20)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,17,18,19,21)
InChIKeyAFFQZHLXYGSFIV-UHFFFAOYSA-N
XLogP3.40
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 53.40
H-Bond Donors ≤ 52
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 1-(5-bromo-2-pyridinyl)-3-(3-oxo-3-phenylpropyl)thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(3-oxo-3-phenylpropyl)thiourea (CID 3003668) is 1-(5-bromo-2-pyridinyl)-3-(3-oxo-3-phenylpropyl)thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-(3-oxo-3-phenylpropyl)thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-(3-oxo-3-phenylpropyl)thiourea is O=C(CCNC(=S)Nc1ccc(Br)cn1)c1ccccc1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-(3-oxo-3-phenylpropyl)thiourea?
The InChIKey is AFFQZHLXYGSFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3OS/c16-12-6-7-14(18-10-12)19-15(21)17-9-8-13(20)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,17,18,19,21).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-(3-oxo-3-phenylpropyl)thiourea?
1-(5-bromo-2-pyridinyl)-3-(3-oxo-3-phenylpropyl)thiourea has a molecular weight of 364.27 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-(3-oxo-3-phenylpropyl)thiourea is sourced from PubChem (CID 3003668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).