5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

C10H8F3N3S2 — CID 778407

IUPAC5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C10H8F3N3S2/c11-10(12,13)7-3-1-2-6(4-7)5-17-9-16-15-8(14)18-9/h1-4H,5H2,(H2,14,15)
InChIKeyBZNBVLRJNRSLOA-UHFFFAOYSA-N
MW291.32 g/mol
LogP3.43
Rot. Bonds3

About 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 778407) has the molecular formula C10H8F3N3S2 and a molecular weight of 291.32 g/mol. Its IUPAC name is 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID778407
Molecular FormulaC10H8F3N3S2
Molecular Weight291.32 g/mol
Exact Mass291.01
IUPAC Name5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C10H8F3N3S2/c11-10(12,13)7-3-1-2-6(4-7)5-17-9-16-15-8(14)18-9/h1-4H,5H2,(H2,14,15)
InChIKeyBZNBVLRJNRSLOA-UHFFFAOYSA-N
XLogP3.43
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-Fluorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 723666
1,3,4-Thiadiazol-2-amine, 5-((phenylmethyl)thio)-
CID 99285
5-[[[3-(Trifluoromethyl)phenyl]methyl]thio]-1,3,4-thiadiazole-2(3H)-thione
CID 2777478
5-(2-Fluoro-benzylsulfanyl)-[1,3,4]thiadiazol-2-ylamine
CID 735097
5-[(3-Methylbenzyl)sulfanyl]-1,3,4-thiadiazol-2-ylamine
CID 571196
5-{[(4-Methylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
CID 693296
5-{[(4-Fluorobenzyl)thio]methyl}-1,3,4-thiadiazol-2-amine
CID 659622
5-{[(3-Methylbenzyl)sulfanyl]methyl}-1,3,4-thiadiazol-2-amine
CID 743516
5-(((3-Fluorophenyl)methyl)thio)-N-methyl-1,3,4-thiadiazol-2-amine
CID 8228889
5-(4-Phenylbutan-2-ylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 47061602
5-(3-Cyclopropyl-1-phenylpropylthio)-1,3,4-thiadiazole-2-ylamine
CID 2872803
5-[(1-Naphthylmethyl)thio]-1,3,4-thiadiazol-2-amine
CID 673940

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 778407) is 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(SCc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is BZNBVLRJNRSLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3S2/c11-10(12,13)7-3-1-2-6(4-7)5-17-9-16-15-8(14)18-9/h1-4H,5H2,(H2,14,15).
What are the key properties of 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 291.32 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 778407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).