6-(4-fluorophenyl)-2-(furan-2-ylmethylidene)-1,4,5-thiadiazepin-3-imine

C15H10FN3OS — CID 74688445

IUPAC6-(4-fluorophenyl)-2-(furan-2-ylmethylidene)-1,4,5-thiadiazepin-3-imine
SMILES[H]/N=C1\N=NC(c2ccc(F)cc2)=CSC1=Cc1ccco1
InChIInChI=1S/C15H10FN3OS/c16-11-5-3-10(4-6-11)13-9-21-14(15(17)19-18-13)8-12-2-1-7-20-12/h1-9,17H/b14-8?,17-15-
InChIKeyWISXKKCRGJGHEE-GVCMXFLESA-N
MW299.33 g/mol
LogP4.93
Rot. Bonds2

About 6-(4-fluorophenyl)-2-(furan-2-ylmethylidene)-1,4,5-thiadiazepin-3-imine

6-(4-fluorophenyl)-2-(furan-2-ylmethylidene)-1,4,5-thiadiazepin-3-imine (PubChem CID 74688445) has the molecular formula C15H10FN3OS and a molecular weight of 299.33 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-(furan-2-ylmethylidene)-1,4,5-thiadiazepin-3-imine.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-(furan-2-ylmethylidene)-1,4,5-thiadiazepin-3-imine
PubChem CID74688445
Molecular FormulaC15H10FN3OS
Molecular Weight299.33 g/mol
Exact Mass299.05
IUPAC Name6-(4-fluorophenyl)-2-(furan-2-ylmethylidene)-1,4,5-thiadiazepin-3-imine
SMILES[H]/N=C1\N=NC(c2ccc(F)cc2)=CSC1=Cc1ccco1
InChIInChI=1S/C15H10FN3OS/c16-11-5-3-10(4-6-11)13-9-21-14(15(17)19-18-13)8-12-2-1-7-20-12/h1-9,17H/b14-8?,17-15-
InChIKeyWISXKKCRGJGHEE-GVCMXFLESA-N
XLogP4.93
TPSA61.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-(4-fluorophenyl)-2-(furan-2-ylmethylidene)-1,4,5-thiadiazepin-3-imine?
The IUPAC name of 6-(4-fluorophenyl)-2-(furan-2-ylmethylidene)-1,4,5-thiadiazepin-3-imine (CID 74688445) is 6-(4-fluorophenyl)-2-(furan-2-ylmethylidene)-1,4,5-thiadiazepin-3-imine.
What is the SMILES notation for 6-(4-fluorophenyl)-2-(furan-2-ylmethylidene)-1,4,5-thiadiazepin-3-imine?
The canonical SMILES for 6-(4-fluorophenyl)-2-(furan-2-ylmethylidene)-1,4,5-thiadiazepin-3-imine is [H]/N=C1\N=NC(c2ccc(F)cc2)=CSC1=Cc1ccco1.
What is the InChIKey of 6-(4-fluorophenyl)-2-(furan-2-ylmethylidene)-1,4,5-thiadiazepin-3-imine?
The InChIKey is WISXKKCRGJGHEE-GVCMXFLESA-N. The full InChI is InChI=1S/C15H10FN3OS/c16-11-5-3-10(4-6-11)13-9-21-14(15(17)19-18-13)8-12-2-1-7-20-12/h1-9,17H/b14-8?,17-15-.
What are the key properties of 6-(4-fluorophenyl)-2-(furan-2-ylmethylidene)-1,4,5-thiadiazepin-3-imine?
6-(4-fluorophenyl)-2-(furan-2-ylmethylidene)-1,4,5-thiadiazepin-3-imine has a molecular weight of 299.33 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-(furan-2-ylmethylidene)-1,4,5-thiadiazepin-3-imine is sourced from PubChem (CID 74688445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).