4-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]aniline

C14H10FN3S — CID 21157876

IUPAC4-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]aniline
SMILESNc1ccc(-c2nnc(-c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C14H10FN3S/c15-11-5-1-9(2-6-11)13-17-18-14(19-13)10-3-7-12(16)8-4-10/h1-8H,16H2
InChIKeyDDXYWTAPOHDKBL-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.59
Rot. Bonds2

About 4-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]aniline

4-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]aniline (PubChem CID 21157876) has the molecular formula C14H10FN3S and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]aniline.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]aniline
PubChem CID21157876
Molecular FormulaC14H10FN3S
Molecular Weight271.32 g/mol
Exact Mass271.06
IUPAC Name4-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]aniline
SMILESNc1ccc(-c2nnc(-c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C14H10FN3S/c15-11-5-1-9(2-6-11)13-17-18-14(19-13)10-3-7-12(16)8-4-10/h1-8H,16H2
InChIKeyDDXYWTAPOHDKBL-UHFFFAOYSA-N
XLogP3.59
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)methanesulfonamide
CID 46933658
3-(3,5-Difluorophenyl)-5-phenyldithiadiazole 2-oxide
CID 142771211
2-(5-Methyl-1,3,4-thiadiazol-2-yl)aniline
CID 13107853
2-(5-Phenyl-1,3,4-thiadiazol-2-yl)aniline
CID 13107855
2,5-Bis(4-nitrophenyl)-1,3,4-thiadiazole
CID 13144111
4,4'-(1,3,4-Thiadiazole-2,5-diyl)dianiline
CID 19360655
1,3,4-Thiadiazole,2-(4-nitrophenyl)-5-phenyl-
CID 76850720
2,5-Bis(4-fluorophenyl)-1,3,4-thiadiazole
CID 12130807
2-(4,4-Difluorobut-3-enylsulfanyl)-5-[4-(sulfinatoamino)phenyl]-1,3,4-thiadiazole
CID 57218980
2,5-Bis(2-fluorophenyl)-1,3,4-thiadiazole
CID 139674304
2-(2-Fluorophenyl)-5-phenyl-1,3,4-thiadiazole
CID 139674306
2-(4-Fluorophenyl)-5-phenyl-1,3,4-thiadiazole
CID 139674320

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]aniline?
The IUPAC name of 4-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]aniline (CID 21157876) is 4-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]aniline.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]aniline?
The canonical SMILES for 4-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]aniline is Nc1ccc(-c2nnc(-c3ccc(F)cc3)s2)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]aniline?
The InChIKey is DDXYWTAPOHDKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3S/c15-11-5-1-9(2-6-11)13-17-18-14(19-13)10-3-7-12(16)8-4-10/h1-8H,16H2.
What are the key properties of 4-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]aniline?
4-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]aniline has a molecular weight of 271.32 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]aniline is sourced from PubChem (CID 21157876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).