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

C13H14BrClN4S — CID 5327620

IUPAC1-(5-bromo-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea;hydrochloride
SMILESCl.S=C(NCCc1ccccn1)Nc1ccc(Br)cn1
InChIInChI=1S/C13H13BrN4S.ClH/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);1H
InChIKeyIUQKLSJRANLIKE-UHFFFAOYSA-N
MW373.71 g/mol
LogP3.19
Rot. Bonds4

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

1-(5-bromo-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea;hydrochloride (PubChem CID 5327620) has the molecular formula C13H14BrClN4S and a molecular weight of 373.71 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea;hydrochloride.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea;hydrochloride
PubChem CID5327620
Molecular FormulaC13H14BrClN4S
Molecular Weight373.71 g/mol
Exact Mass371.98
IUPAC Name1-(5-bromo-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea;hydrochloride
SMILESCl.S=C(NCCc1ccccn1)Nc1ccc(Br)cn1
InChIInChI=1S/C13H13BrN4S.ClH/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);1H
InChIKeyIUQKLSJRANLIKE-UHFFFAOYSA-N
XLogP3.19
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.71
LogP ≤ 53.19
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;hydrochloride?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea;hydrochloride (CID 5327620) is 1-(5-bromo-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea;hydrochloride.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea;hydrochloride?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea;hydrochloride is Cl.S=C(NCCc1ccccn1)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea;hydrochloride?
The InChIKey is IUQKLSJRANLIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4S.ClH/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);1H.
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea;hydrochloride?
1-(5-bromo-2-pyridinyl)-3-(2-pyridin-2-ylethyl)thiourea;hydrochloride has a molecular weight of 373.71 g/mol, XLogP of 3.19, 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;hydrochloride is sourced from PubChem (CID 5327620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).