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

C13H12BrFN4S — CID 19704036

IUPAC1-(3-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]thiourea
SMILESFc1cccnc1CCNC(=S)Nc1ncccc1Br
InChIInChI=1S/C13H12BrFN4S/c14-9-3-1-7-17-12(9)19-13(20)18-8-5-11-10(15)4-2-6-16-11/h1-4,6-7H,5,8H2,(H2,17,18,19,20)
InChIKeyXUABLVSQTHYXCX-UHFFFAOYSA-N
MW355.24 g/mol
LogP2.91
Rot. Bonds4

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

1-(3-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]thiourea (PubChem CID 19704036) has the molecular formula C13H12BrFN4S and a molecular weight of 355.24 g/mol. Its IUPAC name is 1-(3-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]thiourea
PubChem CID19704036
Molecular FormulaC13H12BrFN4S
Molecular Weight355.24 g/mol
Exact Mass354.00
IUPAC Name1-(3-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]thiourea
SMILESFc1cccnc1CCNC(=S)Nc1ncccc1Br
InChIInChI=1S/C13H12BrFN4S/c14-9-3-1-7-17-12(9)19-13(20)18-8-5-11-10(15)4-2-6-16-11/h1-4,6-7H,5,8H2,(H2,17,18,19,20)
InChIKeyXUABLVSQTHYXCX-UHFFFAOYSA-N
XLogP2.91
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2-pyridinyl)-3-[2-(2-ethenylphenyl)ethyl]thiourea
CID 22923255
1-(3-bromo-2-pyridinyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19703420
1-(3-bromo-2-pyridinyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea
CID 19703444
1-(3-chloro-2-pyridinyl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea
CID 22923258
1-(3-bromo-2-pyridinyl)-3-[1-(3-fluoro-2-pyridinyl)ethyl]thiourea
CID 22615137
1-(3-cyanopyrazin-2-yl)-3-[2-(2-fluorophenyl)ethyl]thiourea
CID 19703623
1-(5-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]urea
CID 54212780
1-[2-(2,6-dichlorophenyl)ethyl]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea
CID 19703483
1-pyridin-2-yl-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea
CID 19703878
1-(3-ethyl-2-pyridinyl)-3-[2-(3-fluorophenyl)ethyl]thiourea
CID 19703423
N-[2-(3-bromo-2-pyridinyl)ethyl]prop-2-enamide
CID 166428557
N-(3-bromo-2-pyridinyl)-2-fluoro-6-hydroxybenzamide
CID 104929862

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]thiourea?
The IUPAC name of 1-(3-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]thiourea (CID 19704036) is 1-(3-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]thiourea?
The canonical SMILES for 1-(3-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]thiourea is Fc1cccnc1CCNC(=S)Nc1ncccc1Br.
What is the InChIKey of 1-(3-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]thiourea?
The InChIKey is XUABLVSQTHYXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN4S/c14-9-3-1-7-17-12(9)19-13(20)18-8-5-11-10(15)4-2-6-16-11/h1-4,6-7H,5,8H2,(H2,17,18,19,20).
What are the key properties of 1-(3-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]thiourea?
1-(3-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]thiourea has a molecular weight of 355.24 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]thiourea is sourced from PubChem (CID 19704036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).