4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline

C9H8FN3S2 — CID 43443957

IUPAC4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline
SMILESNc1ccc(F)cc1CSc1nncs1
InChIInChI=1S/C9H8FN3S2/c10-7-1-2-8(11)6(3-7)4-14-9-13-12-5-15-9/h1-3,5H,4,11H2
InChIKeyCLPUKQJPCXTWQU-UHFFFAOYSA-N
MW241.32 g/mol
LogP2.55
Rot. Bonds3

About 4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline

4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline (PubChem CID 43443957) has the molecular formula C9H8FN3S2 and a molecular weight of 241.32 g/mol. Its IUPAC name is 4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline
PubChem CID43443957
Molecular FormulaC9H8FN3S2
Molecular Weight241.32 g/mol
Exact Mass241.01
IUPAC Name4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline
SMILESNc1ccc(F)cc1CSc1nncs1
InChIInChI=1S/C9H8FN3S2/c10-7-1-2-8(11)6(3-7)4-14-9-13-12-5-15-9/h1-3,5H,4,11H2
InChIKeyCLPUKQJPCXTWQU-UHFFFAOYSA-N
XLogP2.55
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-fluoro-2-methylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 2507655
4-(1,3,4-Thiadiazol-2-ylsulfanyl)-2-(trifluoromethyl)aniline
CID 28401686
N-(4-fluoro-2-methylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 47276142
4-(1,3,4-Thiadiazol-2-ylsulfanyl)-3-(trifluoromethyl)aniline
CID 54935949
4-Fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline
CID 60877509
3-Fluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline
CID 63331396
3-Fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline
CID 63331765
3-(Difluoromethyl)-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
CID 63734135
5-[(2-amino-6-fluorophenyl)methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63737290
5-[(2-amino-5-fluorophenyl)methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63738887
5-Fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline
CID 64767657
3-Fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline
CID 64769072

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline?
The IUPAC name of 4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline (CID 43443957) is 4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline.
What is the SMILES notation for 4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline?
The canonical SMILES for 4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline is Nc1ccc(F)cc1CSc1nncs1.
What is the InChIKey of 4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline?
The InChIKey is CLPUKQJPCXTWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3S2/c10-7-1-2-8(11)6(3-7)4-14-9-13-12-5-15-9/h1-3,5H,4,11H2.
What are the key properties of 4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline?
4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline has a molecular weight of 241.32 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline is sourced from PubChem (CID 43443957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).