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

C12H18BrN5S — CID 3001802

IUPAC1-(5-bromo-2-pyridinyl)-3-(2-piperazin-1-ylethyl)thiourea
SMILESS=C(NCCN1CCNCC1)Nc1ccc(Br)cn1
InChIInChI=1S/C12H18BrN5S/c13-10-1-2-11(16-9-10)17-12(19)15-5-8-18-6-3-14-4-7-18/h1-2,9,14H,3-8H2,(H2,15,16,17,19)
InChIKeyDUFCTLAQMYFYBY-UHFFFAOYSA-N
MW344.28 g/mol
LogP1.04
Rot. Bonds4

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

1-(5-bromo-2-pyridinyl)-3-(2-piperazin-1-ylethyl)thiourea (PubChem CID 3001802) has the molecular formula C12H18BrN5S and a molecular weight of 344.28 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-(2-piperazin-1-ylethyl)thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-(2-piperazin-1-ylethyl)thiourea
PubChem CID3001802
Molecular FormulaC12H18BrN5S
Molecular Weight344.28 g/mol
Exact Mass343.05
IUPAC Name1-(5-bromo-2-pyridinyl)-3-(2-piperazin-1-ylethyl)thiourea
SMILESS=C(NCCN1CCNCC1)Nc1ccc(Br)cn1
InChIInChI=1S/C12H18BrN5S/c13-10-1-2-11(16-9-10)17-12(19)15-5-8-18-6-3-14-4-7-18/h1-2,9,14H,3-8H2,(H2,15,16,17,19)
InChIKeyDUFCTLAQMYFYBY-UHFFFAOYSA-N
XLogP1.04
TPSA52.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-piperazin-1-ylethyl)thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(2-piperazin-1-ylethyl)thiourea (CID 3001802) is 1-(5-bromo-2-pyridinyl)-3-(2-piperazin-1-ylethyl)thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-(2-piperazin-1-ylethyl)thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-(2-piperazin-1-ylethyl)thiourea is S=C(NCCN1CCNCC1)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-(2-piperazin-1-ylethyl)thiourea?
The InChIKey is DUFCTLAQMYFYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN5S/c13-10-1-2-11(16-9-10)17-12(19)15-5-8-18-6-3-14-4-7-18/h1-2,9,14H,3-8H2,(H2,15,16,17,19).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-(2-piperazin-1-ylethyl)thiourea?
1-(5-bromo-2-pyridinyl)-3-(2-piperazin-1-ylethyl)thiourea has a molecular weight of 344.28 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-(2-piperazin-1-ylethyl)thiourea is sourced from PubChem (CID 3001802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).