1-(5-bromo-3-methyl-2-pyridinyl)-3-(2,4-difluorophenyl)thiourea

C13H10BrF2N3S — CID 1241524

IUPAC1-(5-bromo-3-methyl-2-pyridinyl)-3-(2,4-difluorophenyl)thiourea
SMILESCc1cc(Br)cnc1NC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C13H10BrF2N3S/c1-7-4-8(14)6-17-12(7)19-13(20)18-11-3-2-9(15)5-10(11)16/h2-6H,1H3,(H2,17,18,19,20)
InChIKeyIOFZOIJTWGFFDU-UHFFFAOYSA-N
MW358.21 g/mol
LogP4.24
Rot. Bonds2

About 1-(5-bromo-3-methyl-2-pyridinyl)-3-(2,4-difluorophenyl)thiourea

1-(5-bromo-3-methyl-2-pyridinyl)-3-(2,4-difluorophenyl)thiourea (PubChem CID 1241524) has the molecular formula C13H10BrF2N3S and a molecular weight of 358.21 g/mol. Its IUPAC name is 1-(5-bromo-3-methyl-2-pyridinyl)-3-(2,4-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-(5-bromo-3-methyl-2-pyridinyl)-3-(2,4-difluorophenyl)thiourea
PubChem CID1241524
Molecular FormulaC13H10BrF2N3S
Molecular Weight358.21 g/mol
Exact Mass356.97
IUPAC Name1-(5-bromo-3-methyl-2-pyridinyl)-3-(2,4-difluorophenyl)thiourea
SMILESCc1cc(Br)cnc1NC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C13H10BrF2N3S/c1-7-4-8(14)6-17-12(7)19-13(20)18-11-3-2-9(15)5-10(11)16/h2-6H,1H3,(H2,17,18,19,20)
InChIKeyIOFZOIJTWGFFDU-UHFFFAOYSA-N
XLogP4.24
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 54.24
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-3-methyl-2-pyridinyl)-3-(2,4-difluorophenyl)thiourea?
The IUPAC name of 1-(5-bromo-3-methyl-2-pyridinyl)-3-(2,4-difluorophenyl)thiourea (CID 1241524) is 1-(5-bromo-3-methyl-2-pyridinyl)-3-(2,4-difluorophenyl)thiourea.
What is the SMILES notation for 1-(5-bromo-3-methyl-2-pyridinyl)-3-(2,4-difluorophenyl)thiourea?
The canonical SMILES for 1-(5-bromo-3-methyl-2-pyridinyl)-3-(2,4-difluorophenyl)thiourea is Cc1cc(Br)cnc1NC(=S)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(5-bromo-3-methyl-2-pyridinyl)-3-(2,4-difluorophenyl)thiourea?
The InChIKey is IOFZOIJTWGFFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2N3S/c1-7-4-8(14)6-17-12(7)19-13(20)18-11-3-2-9(15)5-10(11)16/h2-6H,1H3,(H2,17,18,19,20).
What are the key properties of 1-(5-bromo-3-methyl-2-pyridinyl)-3-(2,4-difluorophenyl)thiourea?
1-(5-bromo-3-methyl-2-pyridinyl)-3-(2,4-difluorophenyl)thiourea has a molecular weight of 358.21 g/mol, XLogP of 4.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyl-2-pyridinyl)-3-(2,4-difluorophenyl)thiourea is sourced from PubChem (CID 1241524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).