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

C15H15F2N3S — CID 3001122

IUPAC1-[2-(2,6-difluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea
SMILESCc1ccc(NC(=S)NCCc2c(F)cccc2F)nc1
InChIInChI=1S/C15H15F2N3S/c1-10-5-6-14(19-9-10)20-15(21)18-8-7-11-12(16)3-2-4-13(11)17/h2-6,9H,7-8H2,1H3,(H2,18,19,20,21)
InChIKeyFIASQQMTLFRFPZ-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.20
Rot. Bonds4

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

1-[2-(2,6-difluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea (PubChem CID 3001122) has the molecular formula C15H15F2N3S and a molecular weight of 307.37 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea
PubChem CID3001122
Molecular FormulaC15H15F2N3S
Molecular Weight307.37 g/mol
Exact Mass307.10
IUPAC Name1-[2-(2,6-difluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea
SMILESCc1ccc(NC(=S)NCCc2c(F)cccc2F)nc1
InChIInChI=1S/C15H15F2N3S/c1-10-5-6-14(19-9-10)20-15(21)18-8-7-11-12(16)3-2-4-13(11)17/h2-6,9H,7-8H2,1H3,(H2,18,19,20,21)
InChIKeyFIASQQMTLFRFPZ-UHFFFAOYSA-N
XLogP3.20
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.20
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-[2-(2,6-difluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea (CID 3001122) is 1-[2-(2,6-difluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea is Cc1ccc(NC(=S)NCCc2c(F)cccc2F)nc1.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea?
The InChIKey is FIASQQMTLFRFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3S/c1-10-5-6-14(19-9-10)20-15(21)18-8-7-11-12(16)3-2-4-13(11)17/h2-6,9H,7-8H2,1H3,(H2,18,19,20,21).
What are the key properties of 1-[2-(2,6-difluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea?
1-[2-(2,6-difluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea has a molecular weight of 307.37 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 3001122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).