1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate

C18H16FN5S — CID 135141831

IUPAC1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SC(C)Cc1cc(C#Cc2ccc(C#N)cn2)cnc1F
InChIInChI=1S/C18H16FN5S/c1-12(25-18(21)22-2)7-15-8-13(10-24-17(15)19)3-5-16-6-4-14(9-20)11-23-16/h4,6,8,10-12H,7H2,1-2H3,(H2,21,22)
InChIKeyBJRMTZYHWLODEA-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.50
Rot. Bonds3

About 1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate

1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate (PubChem CID 135141831) has the molecular formula C18H16FN5S and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate.

Molecular Properties

Compound Name1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate
PubChem CID135141831
Molecular FormulaC18H16FN5S
Molecular Weight353.43 g/mol
Exact Mass353.11
IUPAC Name1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SC(C)Cc1cc(C#Cc2ccc(C#N)cn2)cnc1F
InChIInChI=1S/C18H16FN5S/c1-12(25-18(21)22-2)7-15-8-13(10-24-17(15)19)3-5-16-6-4-14(9-20)11-23-16/h4,6,8,10-12H,7H2,1-2H3,(H2,21,22)
InChIKeyBJRMTZYHWLODEA-UHFFFAOYSA-N
XLogP2.50
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate?
The IUPAC name of 1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate (CID 135141831) is 1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate.
What is the SMILES notation for 1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate?
The canonical SMILES for 1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate is C/N=C(\N)SC(C)Cc1cc(C#Cc2ccc(C#N)cn2)cnc1F.
What is the InChIKey of 1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate?
The InChIKey is BJRMTZYHWLODEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5S/c1-12(25-18(21)22-2)7-15-8-13(10-24-17(15)19)3-5-16-6-4-14(9-20)11-23-16/h4,6,8,10-12H,7H2,1-2H3,(H2,21,22).
What are the key properties of 1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate?
1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate has a molecular weight of 353.43 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(5-cyano-2-pyridinyl)ethynyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate is sourced from PubChem (CID 135141831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).