[(3Z)-5-chloro-5-iminopenta-1,3-dien-2-yl] 6-fluoro-N-methylpyridine-3-carboximidothioate

C12H11ClFN3S — CID 167073505

IUPAC[(3Z)-5-chloro-5-iminopenta-1,3-dien-2-yl] 6-fluoro-N-methylpyridine-3-carboximidothioate
SMILES[H]/N=C(Cl)/C=C\C(=C)S/C(=N\C)c1ccc(F)nc1
InChIInChI=1S/C12H11ClFN3S/c1-8(3-5-10(13)15)18-12(16-2)9-4-6-11(14)17-7-9/h3-7,15H,1H2,2H3/b5-3-,15-10-,16-12-
InChIKeyIHGKRCQPKAKBNM-PRJXGYQTSA-N
MW283.76 g/mol
LogP3.62
Rot. Bonds4

About [(3Z)-5-chloro-5-iminopenta-1,3-dien-2-yl] 6-fluoro-N-methylpyridine-3-carboximidothioate

[(3Z)-5-chloro-5-iminopenta-1,3-dien-2-yl] 6-fluoro-N-methylpyridine-3-carboximidothioate (PubChem CID 167073505) has the molecular formula C12H11ClFN3S and a molecular weight of 283.76 g/mol. Its IUPAC name is [(3Z)-5-chloro-5-iminopenta-1,3-dien-2-yl] 6-fluoro-N-methylpyridine-3-carboximidothioate.

Molecular Properties

Compound Name[(3Z)-5-chloro-5-iminopenta-1,3-dien-2-yl] 6-fluoro-N-methylpyridine-3-carboximidothioate
PubChem CID167073505
Molecular FormulaC12H11ClFN3S
Molecular Weight283.76 g/mol
Exact Mass283.03
IUPAC Name[(3Z)-5-chloro-5-iminopenta-1,3-dien-2-yl] 6-fluoro-N-methylpyridine-3-carboximidothioate
SMILES[H]/N=C(Cl)/C=C\C(=C)S/C(=N\C)c1ccc(F)nc1
InChIInChI=1S/C12H11ClFN3S/c1-8(3-5-10(13)15)18-12(16-2)9-4-6-11(14)17-7-9/h3-7,15H,1H2,2H3/b5-3-,15-10-,16-12-
InChIKeyIHGKRCQPKAKBNM-PRJXGYQTSA-N
XLogP3.62
TPSA49.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3Z)-5-chloro-5-iminopenta-1,3-dien-2-yl] 6-fluoro-N-methylpyridine-3-carboximidothioate?
The IUPAC name of [(3Z)-5-chloro-5-iminopenta-1,3-dien-2-yl] 6-fluoro-N-methylpyridine-3-carboximidothioate (CID 167073505) is [(3Z)-5-chloro-5-iminopenta-1,3-dien-2-yl] 6-fluoro-N-methylpyridine-3-carboximidothioate.
What is the SMILES notation for [(3Z)-5-chloro-5-iminopenta-1,3-dien-2-yl] 6-fluoro-N-methylpyridine-3-carboximidothioate?
The canonical SMILES for [(3Z)-5-chloro-5-iminopenta-1,3-dien-2-yl] 6-fluoro-N-methylpyridine-3-carboximidothioate is [H]/N=C(Cl)/C=C\C(=C)S/C(=N\C)c1ccc(F)nc1.
What is the InChIKey of [(3Z)-5-chloro-5-iminopenta-1,3-dien-2-yl] 6-fluoro-N-methylpyridine-3-carboximidothioate?
The InChIKey is IHGKRCQPKAKBNM-PRJXGYQTSA-N. The full InChI is InChI=1S/C12H11ClFN3S/c1-8(3-5-10(13)15)18-12(16-2)9-4-6-11(14)17-7-9/h3-7,15H,1H2,2H3/b5-3-,15-10-,16-12-.
What are the key properties of [(3Z)-5-chloro-5-iminopenta-1,3-dien-2-yl] 6-fluoro-N-methylpyridine-3-carboximidothioate?
[(3Z)-5-chloro-5-iminopenta-1,3-dien-2-yl] 6-fluoro-N-methylpyridine-3-carboximidothioate has a molecular weight of 283.76 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-5-chloro-5-iminopenta-1,3-dien-2-yl] 6-fluoro-N-methylpyridine-3-carboximidothioate is sourced from PubChem (CID 167073505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).