1-(5-bromo-2-pyridinyl)-3-[2-(3-fluorophenyl)ethyl]thiourea

C14H13BrFN3S — CID 3001770

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-(3-fluorophenyl)ethyl]thiourea
SMILESFc1cccc(CCNC(=S)Nc2ccc(Br)cn2)c1
InChIInChI=1S/C14H13BrFN3S/c15-11-4-5-13(18-9-11)19-14(20)17-7-6-10-2-1-3-12(16)8-10/h1-5,8-9H,6-7H2,(H2,17,18,19,20)
InChIKeyOEBGVSGGLQGGNH-UHFFFAOYSA-N
MW354.25 g/mol
LogP3.51
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)-3-[2-(3-fluorophenyl)ethyl]thiourea

1-(5-bromo-2-pyridinyl)-3-[2-(3-fluorophenyl)ethyl]thiourea (PubChem CID 3001770) has the molecular formula C14H13BrFN3S and a molecular weight of 354.25 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-(3-fluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-(3-fluorophenyl)ethyl]thiourea
PubChem CID3001770
Molecular FormulaC14H13BrFN3S
Molecular Weight354.25 g/mol
Exact Mass353.00
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-(3-fluorophenyl)ethyl]thiourea
SMILESFc1cccc(CCNC(=S)Nc2ccc(Br)cn2)c1
InChIInChI=1S/C14H13BrFN3S/c15-11-4-5-13(18-9-11)19-14(20)17-7-6-10-2-1-3-12(16)8-10/h1-5,8-9H,6-7H2,(H2,17,18,19,20)
InChIKeyOEBGVSGGLQGGNH-UHFFFAOYSA-N
XLogP3.51
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 53.51
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-[2-(3-fluorophenyl)ethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(3-fluorophenyl)ethyl]thiourea (CID 3001770) is 1-(5-bromo-2-pyridinyl)-3-[2-(3-fluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-(3-fluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-(3-fluorophenyl)ethyl]thiourea is Fc1cccc(CCNC(=S)Nc2ccc(Br)cn2)c1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-(3-fluorophenyl)ethyl]thiourea?
The InChIKey is OEBGVSGGLQGGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFN3S/c15-11-4-5-13(18-9-11)19-14(20)17-7-6-10-2-1-3-12(16)8-10/h1-5,8-9H,6-7H2,(H2,17,18,19,20).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-(3-fluorophenyl)ethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[2-(3-fluorophenyl)ethyl]thiourea has a molecular weight of 354.25 g/mol, XLogP of 3.51, 4 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-[2-(3-fluorophenyl)ethyl]thiourea is sourced from PubChem (CID 3001770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).