1-(5-bromo-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea

C13H13BrN4S — CID 3000870

IUPAC1-(5-bromo-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea
SMILESS=C(NCCc1ccccn1)Nc1ccc(Br)cn1
InChIInChI=1S/C13H13BrN4S/c14-10-4-5-12(17-9-10)18-13(19)16-8-6-11-3-1-2-7-15-11/h1-5,7,9H,6,8H2,(H2,16,17,18,19)
InChIKeyHOCFDYZWQYGULA-UHFFFAOYSA-N
MW337.25 g/mol
LogP2.77
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea

1-(5-bromo-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea (PubChem CID 3000870) has the molecular formula C13H13BrN4S and a molecular weight of 337.25 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea
PubChem CID3000870
Molecular FormulaC13H13BrN4S
Molecular Weight337.25 g/mol
Exact Mass336.00
IUPAC Name1-(5-bromo-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea
SMILESS=C(NCCc1ccccn1)Nc1ccc(Br)cn1
InChIInChI=1S/C13H13BrN4S/c14-10-4-5-12(17-9-10)18-13(19)16-8-6-11-3-1-2-7-15-11/h1-5,7,9H,6,8H2,(H2,16,17,18,19)
InChIKeyHOCFDYZWQYGULA-UHFFFAOYSA-N
XLogP2.77
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 52.77
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-(2-pyridin-2-ylethyl)thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea (CID 3000870) is 1-(5-bromo-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea is S=C(NCCc1ccccn1)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea?
The InChIKey is HOCFDYZWQYGULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4S/c14-10-4-5-12(17-9-10)18-13(19)16-8-6-11-3-1-2-7-15-11/h1-5,7,9H,6,8H2,(H2,16,17,18,19).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea?
1-(5-bromo-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea has a molecular weight of 337.25 g/mol, XLogP of 2.77, 4 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-(2-pyridin-2-ylethyl)thiourea is sourced from PubChem (CID 3000870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).