3-butyl-N-(4-fluorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine

C17H17FN2S2 — CID 23762274

IUPAC3-butyl-N-(4-fluorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESCCCCn1c(-c2cccs2)cs/c1=N\c1ccc(F)cc1
InChIInChI=1S/C17H17FN2S2/c1-2-3-10-20-15(16-5-4-11-21-16)12-22-17(20)19-14-8-6-13(18)7-9-14/h4-9,11-12H,2-3,10H2,1H3/b19-17-
InChIKeyZQPVHNNGAMBKKS-ZPHPHTNESA-N
MW332.47 g/mol
LogP5.45
Rot. Bonds5

About 3-butyl-N-(4-fluorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine

3-butyl-N-(4-fluorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine (PubChem CID 23762274) has the molecular formula C17H17FN2S2 and a molecular weight of 332.47 g/mol. Its IUPAC name is 3-butyl-N-(4-fluorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-butyl-N-(4-fluorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
PubChem CID23762274
Molecular FormulaC17H17FN2S2
Molecular Weight332.47 g/mol
Exact Mass332.08
IUPAC Name3-butyl-N-(4-fluorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESCCCCn1c(-c2cccs2)cs/c1=N\c1ccc(F)cc1
InChIInChI=1S/C17H17FN2S2/c1-2-3-10-20-15(16-5-4-11-21-16)12-22-17(20)19-14-8-6-13(18)7-9-14/h4-9,11-12H,2-3,10H2,1H3/b19-17-
InChIKeyZQPVHNNGAMBKKS-ZPHPHTNESA-N
XLogP5.45
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.47
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-N-(4-fluorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
The IUPAC name of 3-butyl-N-(4-fluorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine (CID 23762274) is 3-butyl-N-(4-fluorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-butyl-N-(4-fluorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
The canonical SMILES for 3-butyl-N-(4-fluorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine is CCCCn1c(-c2cccs2)cs/c1=N\c1ccc(F)cc1.
What is the InChIKey of 3-butyl-N-(4-fluorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
The InChIKey is ZQPVHNNGAMBKKS-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H17FN2S2/c1-2-3-10-20-15(16-5-4-11-21-16)12-22-17(20)19-14-8-6-13(18)7-9-14/h4-9,11-12H,2-3,10H2,1H3/b19-17-.
What are the key properties of 3-butyl-N-(4-fluorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine?
3-butyl-N-(4-fluorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine has a molecular weight of 332.47 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-N-(4-fluorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23762274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).