3-[[bis(prop-2-enyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione

C15H17FN4S2 — CID 2480332

IUPAC3-[[bis(prop-2-enyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione
SMILESC=CCN(CC=C)Cn1nc(Nc2ccccc2F)sc1=S
InChIInChI=1S/C15H17FN4S2/c1-3-9-19(10-4-2)11-20-15(21)22-14(18-20)17-13-8-6-5-7-12(13)16/h3-8H,1-2,9-11H2,(H,17,18)
InChIKeyWGJSWLHMPAHRNA-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.19
Rot. Bonds8

About 3-[[bis(prop-2-enyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione

3-[[bis(prop-2-enyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione (PubChem CID 2480332) has the molecular formula C15H17FN4S2 and a molecular weight of 336.46 g/mol. Its IUPAC name is 3-[[bis(prop-2-enyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-[[bis(prop-2-enyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione
PubChem CID2480332
Molecular FormulaC15H17FN4S2
Molecular Weight336.46 g/mol
Exact Mass336.09
IUPAC Name3-[[bis(prop-2-enyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione
SMILESC=CCN(CC=C)Cn1nc(Nc2ccccc2F)sc1=S
InChIInChI=1S/C15H17FN4S2/c1-3-9-19(10-4-2)11-20-15(21)22-14(18-20)17-13-8-6-5-7-12(13)16/h3-8H,1-2,9-11H2,(H,17,18)
InChIKeyWGJSWLHMPAHRNA-UHFFFAOYSA-N
XLogP4.19
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[bis(prop-2-enyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-[[bis(prop-2-enyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione (CID 2480332) is 3-[[bis(prop-2-enyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-[[bis(prop-2-enyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-[[bis(prop-2-enyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione is C=CCN(CC=C)Cn1nc(Nc2ccccc2F)sc1=S.
What is the InChIKey of 3-[[bis(prop-2-enyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione?
The InChIKey is WGJSWLHMPAHRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4S2/c1-3-9-19(10-4-2)11-20-15(21)22-14(18-20)17-13-8-6-5-7-12(13)16/h3-8H,1-2,9-11H2,(H,17,18).
What are the key properties of 3-[[bis(prop-2-enyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione?
3-[[bis(prop-2-enyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione has a molecular weight of 336.46 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis(prop-2-enyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 2480332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).