(3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-2-pyridinylidene]butane-2-thione

C15H14ClFN2S — CID 126633410

IUPAC(3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-2-pyridinylidene]butane-2-thione
SMILESCC(=S)/C(C)=C1\C=CC=C(F)N1Cc1ccc(Cl)nc1
InChIInChI=1S/C15H14ClFN2S/c1-10(11(2)20)13-4-3-5-15(17)19(13)9-12-6-7-14(16)18-8-12/h3-8H,9H2,1-2H3/b13-10+
InChIKeyCQEWPADIUSMGGR-JLHYYAGUSA-N
MW308.81 g/mol
LogP4.58
Rot. Bonds3

About (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-2-pyridinylidene]butane-2-thione

(3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-2-pyridinylidene]butane-2-thione (PubChem CID 126633410) has the molecular formula C15H14ClFN2S and a molecular weight of 308.81 g/mol. Its IUPAC name is (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-2-pyridinylidene]butane-2-thione.

Molecular Properties

Compound Name(3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-2-pyridinylidene]butane-2-thione
PubChem CID126633410
Molecular FormulaC15H14ClFN2S
Molecular Weight308.81 g/mol
Exact Mass308.06
IUPAC Name(3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-2-pyridinylidene]butane-2-thione
SMILESCC(=S)/C(C)=C1\C=CC=C(F)N1Cc1ccc(Cl)nc1
InChIInChI=1S/C15H14ClFN2S/c1-10(11(2)20)13-4-3-5-15(17)19(13)9-12-6-7-14(16)18-8-12/h3-8H,9H2,1-2H3/b13-10+
InChIKeyCQEWPADIUSMGGR-JLHYYAGUSA-N
XLogP4.58
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-2-pyridinylidene]butane-2-thione?
The IUPAC name of (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-2-pyridinylidene]butane-2-thione (CID 126633410) is (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-2-pyridinylidene]butane-2-thione.
What is the SMILES notation for (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-2-pyridinylidene]butane-2-thione?
The canonical SMILES for (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-2-pyridinylidene]butane-2-thione is CC(=S)/C(C)=C1\C=CC=C(F)N1Cc1ccc(Cl)nc1.
What is the InChIKey of (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-2-pyridinylidene]butane-2-thione?
The InChIKey is CQEWPADIUSMGGR-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H14ClFN2S/c1-10(11(2)20)13-4-3-5-15(17)19(13)9-12-6-7-14(16)18-8-12/h3-8H,9H2,1-2H3/b13-10+.
What are the key properties of (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-2-pyridinylidene]butane-2-thione?
(3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-2-pyridinylidene]butane-2-thione has a molecular weight of 308.81 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-2-pyridinylidene]butane-2-thione is sourced from PubChem (CID 126633410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).