(1Z,3E)-5-(2-fluorocyclohexa-2,4-dien-1-yl)-1-(2-methylpyrazol-3-yl)-6-(propylamino)hexa-1,3-diene-1-thiol

C19H26FN3S — CID 126517558

IUPAC(1Z,3E)-5-(2-fluorocyclohexa-2,4-dien-1-yl)-1-(2-methylpyrazol-3-yl)-6-(propylamino)hexa-1,3-diene-1-thiol
SMILESCCCNCC(/C=C/C=C(\S)c1ccnn1C)C1CC=CC=C1F
InChIInChI=1S/C19H26FN3S/c1-3-12-21-14-15(16-8-4-5-9-17(16)20)7-6-10-19(24)18-11-13-22-23(18)2/h4-7,9-11,13,15-16,21,24H,3,8,12,14H2,1-2H3/b7-6+,19-10-
InChIKeyXUNZDRGDGCSQSY-XAUAACNYSA-N
MW347.50 g/mol
LogP4.29
Rot. Bonds8

About (1Z,3E)-5-(2-fluorocyclohexa-2,4-dien-1-yl)-1-(2-methylpyrazol-3-yl)-6-(propylamino)hexa-1,3-diene-1-thiol

(1Z,3E)-5-(2-fluorocyclohexa-2,4-dien-1-yl)-1-(2-methylpyrazol-3-yl)-6-(propylamino)hexa-1,3-diene-1-thiol (PubChem CID 126517558) has the molecular formula C19H26FN3S and a molecular weight of 347.50 g/mol. Its IUPAC name is (1Z,3E)-5-(2-fluorocyclohexa-2,4-dien-1-yl)-1-(2-methylpyrazol-3-yl)-6-(propylamino)hexa-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1Z,3E)-5-(2-fluorocyclohexa-2,4-dien-1-yl)-1-(2-methylpyrazol-3-yl)-6-(propylamino)hexa-1,3-diene-1-thiol
PubChem CID126517558
Molecular FormulaC19H26FN3S
Molecular Weight347.50 g/mol
Exact Mass347.18
IUPAC Name(1Z,3E)-5-(2-fluorocyclohexa-2,4-dien-1-yl)-1-(2-methylpyrazol-3-yl)-6-(propylamino)hexa-1,3-diene-1-thiol
SMILESCCCNCC(/C=C/C=C(\S)c1ccnn1C)C1CC=CC=C1F
InChIInChI=1S/C19H26FN3S/c1-3-12-21-14-15(16-8-4-5-9-17(16)20)7-6-10-19(24)18-11-13-22-23(18)2/h4-7,9-11,13,15-16,21,24H,3,8,12,14H2,1-2H3/b7-6+,19-10-
InChIKeyXUNZDRGDGCSQSY-XAUAACNYSA-N
XLogP4.29
TPSA29.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1Z,3E)-5-(2-fluorocyclohexa-2,4-dien-1-yl)-1-(2-methylpyrazol-3-yl)-6-(propylamino)hexa-1,3-diene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-5-(2-fluorocyclohexa-2,4-dien-1-yl)-1-(2-methylpyrazol-3-yl)-6-(propylamino)hexa-1,3-diene-1-thiol?
The IUPAC name of (1Z,3E)-5-(2-fluorocyclohexa-2,4-dien-1-yl)-1-(2-methylpyrazol-3-yl)-6-(propylamino)hexa-1,3-diene-1-thiol (CID 126517558) is (1Z,3E)-5-(2-fluorocyclohexa-2,4-dien-1-yl)-1-(2-methylpyrazol-3-yl)-6-(propylamino)hexa-1,3-diene-1-thiol.
What is the SMILES notation for (1Z,3E)-5-(2-fluorocyclohexa-2,4-dien-1-yl)-1-(2-methylpyrazol-3-yl)-6-(propylamino)hexa-1,3-diene-1-thiol?
The canonical SMILES for (1Z,3E)-5-(2-fluorocyclohexa-2,4-dien-1-yl)-1-(2-methylpyrazol-3-yl)-6-(propylamino)hexa-1,3-diene-1-thiol is CCCNCC(/C=C/C=C(\S)c1ccnn1C)C1CC=CC=C1F.
What is the InChIKey of (1Z,3E)-5-(2-fluorocyclohexa-2,4-dien-1-yl)-1-(2-methylpyrazol-3-yl)-6-(propylamino)hexa-1,3-diene-1-thiol?
The InChIKey is XUNZDRGDGCSQSY-XAUAACNYSA-N. The full InChI is InChI=1S/C19H26FN3S/c1-3-12-21-14-15(16-8-4-5-9-17(16)20)7-6-10-19(24)18-11-13-22-23(18)2/h4-7,9-11,13,15-16,21,24H,3,8,12,14H2,1-2H3/b7-6+,19-10-.
What are the key properties of (1Z,3E)-5-(2-fluorocyclohexa-2,4-dien-1-yl)-1-(2-methylpyrazol-3-yl)-6-(propylamino)hexa-1,3-diene-1-thiol?
(1Z,3E)-5-(2-fluorocyclohexa-2,4-dien-1-yl)-1-(2-methylpyrazol-3-yl)-6-(propylamino)hexa-1,3-diene-1-thiol has a molecular weight of 347.50 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-5-(2-fluorocyclohexa-2,4-dien-1-yl)-1-(2-methylpyrazol-3-yl)-6-(propylamino)hexa-1,3-diene-1-thiol is sourced from PubChem (CID 126517558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).