4-fluoro-5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline

C9H7FIN3S2 — CID 66099590

IUPAC4-fluoro-5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
SMILESCc1nnc(Sc2cc(F)c(I)cc2N)s1
InChIInChI=1S/C9H7FIN3S2/c1-4-13-14-9(15-4)16-8-2-5(10)6(11)3-7(8)12/h2-3H,12H2,1H3
InChIKeyPGBOMPGARIGIOE-UHFFFAOYSA-N
MW367.21 g/mol
LogP3.32
Rot. Bonds2

About 4-fluoro-5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline

4-fluoro-5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline (PubChem CID 66099590) has the molecular formula C9H7FIN3S2 and a molecular weight of 367.21 g/mol. Its IUPAC name is 4-fluoro-5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline.

Molecular Properties

Compound Name4-fluoro-5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
PubChem CID66099590
Molecular FormulaC9H7FIN3S2
Molecular Weight367.21 g/mol
Exact Mass366.91
IUPAC Name4-fluoro-5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
SMILESCc1nnc(Sc2cc(F)c(I)cc2N)s1
InChIInChI=1S/C9H7FIN3S2/c1-4-13-14-9(15-4)16-8-2-5(10)6(11)3-7(8)12/h2-3H,12H2,1H3
InChIKeyPGBOMPGARIGIOE-UHFFFAOYSA-N
XLogP3.32
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
The IUPAC name of 4-fluoro-5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline (CID 66099590) is 4-fluoro-5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline.
What is the SMILES notation for 4-fluoro-5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
The canonical SMILES for 4-fluoro-5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline is Cc1nnc(Sc2cc(F)c(I)cc2N)s1.
What is the InChIKey of 4-fluoro-5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
The InChIKey is PGBOMPGARIGIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FIN3S2/c1-4-13-14-9(15-4)16-8-2-5(10)6(11)3-7(8)12/h2-3H,12H2,1H3.
What are the key properties of 4-fluoro-5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
4-fluoro-5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline has a molecular weight of 367.21 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline is sourced from PubChem (CID 66099590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).