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

C18H17F2N5S — CID 126556836

IUPAC1-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SC(C)Cc1cc(/C=C(\F)c2ccc(C#N)cn2)cnc1F
InChIInChI=1S/C18H17F2N5S/c1-11(26-18(22)23-2)5-14-6-13(10-25-17(14)20)7-15(19)16-4-3-12(8-21)9-24-16/h3-4,6-7,9-11H,5H2,1-2H3,(H2,22,23)/b15-7-
InChIKeySEKHWASZGUEHTI-CHHVJCJISA-N
MW373.43 g/mol
LogP3.56
Rot. Bonds5

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

1-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate (PubChem CID 126556836) has the molecular formula C18H17F2N5S and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate.

Molecular Properties

Compound Name1-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate
PubChem CID126556836
Molecular FormulaC18H17F2N5S
Molecular Weight373.43 g/mol
Exact Mass373.12
IUPAC Name1-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SC(C)Cc1cc(/C=C(\F)c2ccc(C#N)cn2)cnc1F
InChIInChI=1S/C18H17F2N5S/c1-11(26-18(22)23-2)5-14-6-13(10-25-17(14)20)7-15(19)16-4-3-12(8-21)9-24-16/h3-4,6-7,9-11H,5H2,1-2H3,(H2,22,23)/b15-7-
InChIKeySEKHWASZGUEHTI-CHHVJCJISA-N
XLogP3.56
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.56
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate?
The IUPAC name of 1-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate (CID 126556836) is 1-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate.
What is the SMILES notation for 1-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate?
The canonical SMILES for 1-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate is C/N=C(\N)SC(C)Cc1cc(/C=C(\F)c2ccc(C#N)cn2)cnc1F.
What is the InChIKey of 1-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate?
The InChIKey is SEKHWASZGUEHTI-CHHVJCJISA-N. The full InChI is InChI=1S/C18H17F2N5S/c1-11(26-18(22)23-2)5-14-6-13(10-25-17(14)20)7-15(19)16-4-3-12(8-21)9-24-16/h3-4,6-7,9-11H,5H2,1-2H3,(H2,22,23)/b15-7-.
What are the key properties of 1-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate?
1-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate has a molecular weight of 373.43 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]propan-2-yl N'-methylcarbamimidothioate is sourced from PubChem (CID 126556836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).