1-(5-bromo-6-methyl-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea

C15H14BrF2N3S — CID 3002991

IUPAC1-(5-bromo-6-methyl-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea
SMILESCc1nc(NC(=S)NCCc2c(F)cccc2F)ccc1Br
InChIInChI=1S/C15H14BrF2N3S/c1-9-11(16)5-6-14(20-9)21-15(22)19-8-7-10-12(17)3-2-4-13(10)18/h2-6H,7-8H2,1H3,(H2,19,20,21,22)
InChIKeyWPEINGRKFWEYQC-UHFFFAOYSA-N
MW386.27 g/mol
LogP3.96
Rot. Bonds4

About 1-(5-bromo-6-methyl-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea

1-(5-bromo-6-methyl-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea (PubChem CID 3002991) has the molecular formula C15H14BrF2N3S and a molecular weight of 386.27 g/mol. Its IUPAC name is 1-(5-bromo-6-methyl-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-6-methyl-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea
PubChem CID3002991
Molecular FormulaC15H14BrF2N3S
Molecular Weight386.27 g/mol
Exact Mass385.01
IUPAC Name1-(5-bromo-6-methyl-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea
SMILESCc1nc(NC(=S)NCCc2c(F)cccc2F)ccc1Br
InChIInChI=1S/C15H14BrF2N3S/c1-9-11(16)5-6-14(20-9)21-15(22)19-8-7-10-12(17)3-2-4-13(10)18/h2-6H,7-8H2,1H3,(H2,19,20,21,22)
InChIKeyWPEINGRKFWEYQC-UHFFFAOYSA-N
XLogP3.96
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 53.96
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-6-methyl-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea?
The IUPAC name of 1-(5-bromo-6-methyl-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea (CID 3002991) is 1-(5-bromo-6-methyl-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-6-methyl-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-6-methyl-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea is Cc1nc(NC(=S)NCCc2c(F)cccc2F)ccc1Br.
What is the InChIKey of 1-(5-bromo-6-methyl-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea?
The InChIKey is WPEINGRKFWEYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2N3S/c1-9-11(16)5-6-14(20-9)21-15(22)19-8-7-10-12(17)3-2-4-13(10)18/h2-6H,7-8H2,1H3,(H2,19,20,21,22).
What are the key properties of 1-(5-bromo-6-methyl-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea?
1-(5-bromo-6-methyl-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea has a molecular weight of 386.27 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-6-methyl-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea is sourced from PubChem (CID 3002991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).