(4S,8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-6-ium-2-thione

C21H20F2N3S+ — CID 7373434

IUPAC(4S,8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-6-ium-2-thione
SMILESC[NH+]1CC2=C(NC(=S)N[C@H]2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1
InChIInChI=1S/C21H19F2N3S/c1-26-11-15(10-13-2-6-16(22)7-3-13)20-18(12-26)19(24-21(27)25-20)14-4-8-17(23)9-5-14/h2-10,19H,11-12H2,1H3,(H2,24,25,27)/p+1/b15-10+/t19-/m0/s1
InChIKeyRSSCIJGJORVHLT-XATQLNLPSA-O
MW384.48 g/mol
LogP2.35
Rot. Bonds2

About (4S,8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-6-ium-2-thione

(4S,8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-6-ium-2-thione (PubChem CID 7373434) has the molecular formula C21H20F2N3S+ and a molecular weight of 384.48 g/mol. Its IUPAC name is (4S,8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-6-ium-2-thione.

Molecular Properties

Compound Name(4S,8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-6-ium-2-thione
PubChem CID7373434
Molecular FormulaC21H20F2N3S+
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name(4S,8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-6-ium-2-thione
SMILESC[NH+]1CC2=C(NC(=S)N[C@H]2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1
InChIInChI=1S/C21H19F2N3S/c1-26-11-15(10-13-2-6-16(22)7-3-13)20-18(12-26)19(24-21(27)25-20)14-4-8-17(23)9-5-14/h2-10,19H,11-12H2,1H3,(H2,24,25,27)/p+1/b15-10+/t19-/m0/s1
InChIKeyRSSCIJGJORVHLT-XATQLNLPSA-O
XLogP2.35
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-6-ium-2-thione?
The IUPAC name of (4S,8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-6-ium-2-thione (CID 7373434) is (4S,8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-6-ium-2-thione.
What is the SMILES notation for (4S,8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-6-ium-2-thione?
The canonical SMILES for (4S,8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-6-ium-2-thione is C[NH+]1CC2=C(NC(=S)N[C@H]2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1.
What is the InChIKey of (4S,8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-6-ium-2-thione?
The InChIKey is RSSCIJGJORVHLT-XATQLNLPSA-O. The full InChI is InChI=1S/C21H19F2N3S/c1-26-11-15(10-13-2-6-16(22)7-3-13)20-18(12-26)19(24-21(27)25-20)14-4-8-17(23)9-5-14/h2-10,19H,11-12H2,1H3,(H2,24,25,27)/p+1/b15-10+/t19-/m0/s1.
What are the key properties of (4S,8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-6-ium-2-thione?
(4S,8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-6-ium-2-thione has a molecular weight of 384.48 g/mol, XLogP of 2.35, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-6-ium-2-thione is sourced from PubChem (CID 7373434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).