(3E)-3-[(2-fluorophenyl)sulfanylmethylidene]-6,6-dimethyl-N-(4-methylphenyl)thian-2-imine

C21H22FNS2 — CID 118651362

IUPAC(3E)-3-[(2-fluorophenyl)sulfanylmethylidene]-6,6-dimethyl-N-(4-methylphenyl)thian-2-imine
SMILESCc1ccc(/N=C2\SC(C)(C)CC\C2=C/Sc2ccccc2F)cc1
InChIInChI=1S/C21H22FNS2/c1-15-8-10-17(11-9-15)23-20-16(12-13-21(2,3)25-20)14-24-19-7-5-4-6-18(19)22/h4-11,14H,12-13H2,1-3H3/b16-14+,23-20-
InChIKeyXOZVYEZSDKOOME-OHKNANSCSA-N
MW371.55 g/mol
LogP7.15
Rot. Bonds3

About (3E)-3-[(2-fluorophenyl)sulfanylmethylidene]-6,6-dimethyl-N-(4-methylphenyl)thian-2-imine

(3E)-3-[(2-fluorophenyl)sulfanylmethylidene]-6,6-dimethyl-N-(4-methylphenyl)thian-2-imine (PubChem CID 118651362) has the molecular formula C21H22FNS2 and a molecular weight of 371.55 g/mol. Its IUPAC name is (3E)-3-[(2-fluorophenyl)sulfanylmethylidene]-6,6-dimethyl-N-(4-methylphenyl)thian-2-imine.

Molecular Properties

Compound Name(3E)-3-[(2-fluorophenyl)sulfanylmethylidene]-6,6-dimethyl-N-(4-methylphenyl)thian-2-imine
PubChem CID118651362
Molecular FormulaC21H22FNS2
Molecular Weight371.55 g/mol
Exact Mass371.12
IUPAC Name(3E)-3-[(2-fluorophenyl)sulfanylmethylidene]-6,6-dimethyl-N-(4-methylphenyl)thian-2-imine
SMILESCc1ccc(/N=C2\SC(C)(C)CC\C2=C/Sc2ccccc2F)cc1
InChIInChI=1S/C21H22FNS2/c1-15-8-10-17(11-9-15)23-20-16(12-13-21(2,3)25-20)14-24-19-7-5-4-6-18(19)22/h4-11,14H,12-13H2,1-3H3/b16-14+,23-20-
InChIKeyXOZVYEZSDKOOME-OHKNANSCSA-N
XLogP7.15
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.55
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-fluorophenyl)sulfanylmethylidene]-6,6-dimethyl-N-(4-methylphenyl)thian-2-imine?
The IUPAC name of (3E)-3-[(2-fluorophenyl)sulfanylmethylidene]-6,6-dimethyl-N-(4-methylphenyl)thian-2-imine (CID 118651362) is (3E)-3-[(2-fluorophenyl)sulfanylmethylidene]-6,6-dimethyl-N-(4-methylphenyl)thian-2-imine.
What is the SMILES notation for (3E)-3-[(2-fluorophenyl)sulfanylmethylidene]-6,6-dimethyl-N-(4-methylphenyl)thian-2-imine?
The canonical SMILES for (3E)-3-[(2-fluorophenyl)sulfanylmethylidene]-6,6-dimethyl-N-(4-methylphenyl)thian-2-imine is Cc1ccc(/N=C2\SC(C)(C)CC\C2=C/Sc2ccccc2F)cc1.
What is the InChIKey of (3E)-3-[(2-fluorophenyl)sulfanylmethylidene]-6,6-dimethyl-N-(4-methylphenyl)thian-2-imine?
The InChIKey is XOZVYEZSDKOOME-OHKNANSCSA-N. The full InChI is InChI=1S/C21H22FNS2/c1-15-8-10-17(11-9-15)23-20-16(12-13-21(2,3)25-20)14-24-19-7-5-4-6-18(19)22/h4-11,14H,12-13H2,1-3H3/b16-14+,23-20-.
What are the key properties of (3E)-3-[(2-fluorophenyl)sulfanylmethylidene]-6,6-dimethyl-N-(4-methylphenyl)thian-2-imine?
(3E)-3-[(2-fluorophenyl)sulfanylmethylidene]-6,6-dimethyl-N-(4-methylphenyl)thian-2-imine has a molecular weight of 371.55 g/mol, XLogP of 7.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-fluorophenyl)sulfanylmethylidene]-6,6-dimethyl-N-(4-methylphenyl)thian-2-imine is sourced from PubChem (CID 118651362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).