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

C9H7F2N3S2 — CID 62531330

IUPAC3,4-difluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
SMILESCc1nnc(Sc2c(N)ccc(F)c2F)s1
InChIInChI=1S/C9H7F2N3S2/c1-4-13-14-9(15-4)16-8-6(12)3-2-5(10)7(8)11/h2-3H,12H2,1H3
InChIKeyZTMCOKVABBCAFC-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.86
Rot. Bonds2

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

3,4-difluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline (PubChem CID 62531330) has the molecular formula C9H7F2N3S2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3,4-difluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline.

Molecular Properties

Compound Name3,4-difluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
PubChem CID62531330
Molecular FormulaC9H7F2N3S2
Molecular Weight259.31 g/mol
Exact Mass259.00
IUPAC Name3,4-difluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
SMILESCc1nnc(Sc2c(N)ccc(F)c2F)s1
InChIInChI=1S/C9H7F2N3S2/c1-4-13-14-9(15-4)16-8-6(12)3-2-5(10)7(8)11/h2-3H,12H2,1H3
InChIKeyZTMCOKVABBCAFC-UHFFFAOYSA-N
XLogP2.86
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
The IUPAC name of 3,4-difluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline (CID 62531330) is 3,4-difluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline.
What is the SMILES notation for 3,4-difluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
The canonical SMILES for 3,4-difluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline is Cc1nnc(Sc2c(N)ccc(F)c2F)s1.
What is the InChIKey of 3,4-difluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
The InChIKey is ZTMCOKVABBCAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3S2/c1-4-13-14-9(15-4)16-8-6(12)3-2-5(10)7(8)11/h2-3H,12H2,1H3.
What are the key properties of 3,4-difluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
3,4-difluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline has a molecular weight of 259.31 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline is sourced from PubChem (CID 62531330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).