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

C12H12BrN3S2 — CID 3002121

IUPAC1-(5-bromo-2-pyridinyl)-3-(2-thiophen-2-ylethyl)thiourea
SMILESS=C(NCCc1cccs1)Nc1ccc(Br)cn1
InChIInChI=1S/C12H12BrN3S2/c13-9-3-4-11(15-8-9)16-12(17)14-6-5-10-2-1-7-18-10/h1-4,7-8H,5-6H2,(H2,14,15,16,17)
InChIKeyGAIBJCKASOWHGH-UHFFFAOYSA-N
MW342.29 g/mol
LogP3.43
Rot. Bonds4

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

1-(5-bromo-2-pyridinyl)-3-(2-thiophen-2-ylethyl)thiourea (PubChem CID 3002121) has the molecular formula C12H12BrN3S2 and a molecular weight of 342.29 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-(2-thiophen-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-(2-thiophen-2-ylethyl)thiourea
PubChem CID3002121
Molecular FormulaC12H12BrN3S2
Molecular Weight342.29 g/mol
Exact Mass340.97
IUPAC Name1-(5-bromo-2-pyridinyl)-3-(2-thiophen-2-ylethyl)thiourea
SMILESS=C(NCCc1cccs1)Nc1ccc(Br)cn1
InChIInChI=1S/C12H12BrN3S2/c13-9-3-4-11(15-8-9)16-12(17)14-6-5-10-2-1-7-18-10/h1-4,7-8H,5-6H2,(H2,14,15,16,17)
InChIKeyGAIBJCKASOWHGH-UHFFFAOYSA-N
XLogP3.43
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 53.43
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-thiophen-2-ylethyl)thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(2-thiophen-2-ylethyl)thiourea (CID 3002121) is 1-(5-bromo-2-pyridinyl)-3-(2-thiophen-2-ylethyl)thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-(2-thiophen-2-ylethyl)thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-(2-thiophen-2-ylethyl)thiourea is S=C(NCCc1cccs1)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-(2-thiophen-2-ylethyl)thiourea?
The InChIKey is GAIBJCKASOWHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3S2/c13-9-3-4-11(15-8-9)16-12(17)14-6-5-10-2-1-7-18-10/h1-4,7-8H,5-6H2,(H2,14,15,16,17).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-(2-thiophen-2-ylethyl)thiourea?
1-(5-bromo-2-pyridinyl)-3-(2-thiophen-2-ylethyl)thiourea has a molecular weight of 342.29 g/mol, XLogP of 3.43, 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-thiophen-2-ylethyl)thiourea is sourced from PubChem (CID 3002121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).