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

C9H12BrN3S — CID 17254872

IUPAC1-(5-bromo-2-pyridinyl)-3-propylthiourea
SMILESCCCNC(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C9H12BrN3S/c1-2-5-11-9(14)13-8-4-3-7(10)6-12-8/h3-4,6H,2,5H2,1H3,(H2,11,12,13,14)
InChIKeyDVSIZPXXGGIIAE-UHFFFAOYSA-N
MW274.19 g/mol
LogP2.54
Rot. Bonds3

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

1-(5-bromo-2-pyridinyl)-3-propylthiourea (PubChem CID 17254872) has the molecular formula C9H12BrN3S and a molecular weight of 274.19 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-propylthiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-propylthiourea
PubChem CID17254872
Molecular FormulaC9H12BrN3S
Molecular Weight274.19 g/mol
Exact Mass272.99
IUPAC Name1-(5-bromo-2-pyridinyl)-3-propylthiourea
SMILESCCCNC(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C9H12BrN3S/c1-2-5-11-9(14)13-8-4-3-7(10)6-12-8/h3-4,6H,2,5H2,1H3,(H2,11,12,13,14)
InChIKeyDVSIZPXXGGIIAE-UHFFFAOYSA-N
XLogP2.54
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 52.54
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-propylthiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-propylthiourea (CID 17254872) is 1-(5-bromo-2-pyridinyl)-3-propylthiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-propylthiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-propylthiourea is CCCNC(=S)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-propylthiourea?
The InChIKey is DVSIZPXXGGIIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3S/c1-2-5-11-9(14)13-8-4-3-7(10)6-12-8/h3-4,6H,2,5H2,1H3,(H2,11,12,13,14).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-propylthiourea?
1-(5-bromo-2-pyridinyl)-3-propylthiourea has a molecular weight of 274.19 g/mol, XLogP of 2.54, 3 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-propylthiourea is sourced from PubChem (CID 17254872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).