[(E)-2-[3-(4-aminopyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]prop-1-enyl] methanimidothioate

C18H17FN6S — CID 129169382

IUPAC[(E)-2-[3-(4-aminopyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]prop-1-enyl] methanimidothioate
SMILES[H]/N=C/S/C=C(\C)c1cc(-c2nccc(N)n2)nn1Cc1ccccc1F
InChIInChI=1S/C18H17FN6S/c1-12(10-26-11-20)16-8-15(18-22-7-6-17(21)23-18)24-25(16)9-13-4-2-3-5-14(13)19/h2-8,10-11,20H,9H2,1H3,(H2,21,22,23)/b12-10+,20-11+
InChIKeyYOARIKFYIZLVFP-NWJYFZRPSA-N
MW368.44 g/mol
LogP3.81
Rot. Bonds6

About [(E)-2-[3-(4-aminopyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]prop-1-enyl] methanimidothioate

[(E)-2-[3-(4-aminopyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]prop-1-enyl] methanimidothioate (PubChem CID 129169382) has the molecular formula C18H17FN6S and a molecular weight of 368.44 g/mol. Its IUPAC name is [(E)-2-[3-(4-aminopyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]prop-1-enyl] methanimidothioate.

Molecular Properties

Compound Name[(E)-2-[3-(4-aminopyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]prop-1-enyl] methanimidothioate
PubChem CID129169382
Molecular FormulaC18H17FN6S
Molecular Weight368.44 g/mol
Exact Mass368.12
IUPAC Name[(E)-2-[3-(4-aminopyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]prop-1-enyl] methanimidothioate
SMILES[H]/N=C/S/C=C(\C)c1cc(-c2nccc(N)n2)nn1Cc1ccccc1F
InChIInChI=1S/C18H17FN6S/c1-12(10-26-11-20)16-8-15(18-22-7-6-17(21)23-18)24-25(16)9-13-4-2-3-5-14(13)19/h2-8,10-11,20H,9H2,1H3,(H2,21,22,23)/b12-10+,20-11+
InChIKeyYOARIKFYIZLVFP-NWJYFZRPSA-N
XLogP3.81
TPSA93.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [(E)-2-[3-(4-aminopyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]prop-1-enyl] methanimidothioate?
The IUPAC name of [(E)-2-[3-(4-aminopyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]prop-1-enyl] methanimidothioate (CID 129169382) is [(E)-2-[3-(4-aminopyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]prop-1-enyl] methanimidothioate.
What is the SMILES notation for [(E)-2-[3-(4-aminopyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]prop-1-enyl] methanimidothioate?
The canonical SMILES for [(E)-2-[3-(4-aminopyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]prop-1-enyl] methanimidothioate is [H]/N=C/S/C=C(\C)c1cc(-c2nccc(N)n2)nn1Cc1ccccc1F.
What is the InChIKey of [(E)-2-[3-(4-aminopyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]prop-1-enyl] methanimidothioate?
The InChIKey is YOARIKFYIZLVFP-NWJYFZRPSA-N. The full InChI is InChI=1S/C18H17FN6S/c1-12(10-26-11-20)16-8-15(18-22-7-6-17(21)23-18)24-25(16)9-13-4-2-3-5-14(13)19/h2-8,10-11,20H,9H2,1H3,(H2,21,22,23)/b12-10+,20-11+.
What are the key properties of [(E)-2-[3-(4-aminopyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]prop-1-enyl] methanimidothioate?
[(E)-2-[3-(4-aminopyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]prop-1-enyl] methanimidothioate has a molecular weight of 368.44 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[3-(4-aminopyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]prop-1-enyl] methanimidothioate is sourced from PubChem (CID 129169382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).