N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3,4-thiadiazol-2-amine

C15H9ClF3N3S2 — CID 144571948

IUPACN-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1cc(Sc2ccc(Nc3nncs3)cc2)ccc1Cl
InChIInChI=1S/C15H9ClF3N3S2/c16-13-6-5-11(7-12(13)15(17,18)19)24-10-3-1-9(2-4-10)21-14-22-20-8-23-14/h1-8H,(H,21,22)
InChIKeyLQEVZVYYXBHJRB-UHFFFAOYSA-N
MW387.84 g/mol
LogP6.11
Rot. Bonds4

About N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3,4-thiadiazol-2-amine

N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 144571948) has the molecular formula C15H9ClF3N3S2 and a molecular weight of 387.84 g/mol. Its IUPAC name is N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3,4-thiadiazol-2-amine
PubChem CID144571948
Molecular FormulaC15H9ClF3N3S2
Molecular Weight387.84 g/mol
Exact Mass386.99
IUPAC NameN-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1cc(Sc2ccc(Nc3nncs3)cc2)ccc1Cl
InChIInChI=1S/C15H9ClF3N3S2/c16-13-6-5-11(7-12(13)15(17,18)19)24-10-3-1-9(2-4-10)21-14-22-20-8-23-14/h1-8H,(H,21,22)
InChIKeyLQEVZVYYXBHJRB-UHFFFAOYSA-N
XLogP6.11
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.84
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3,4-thiadiazol-2-amine (CID 144571948) is N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3,4-thiadiazol-2-amine is FC(F)(F)c1cc(Sc2ccc(Nc3nncs3)cc2)ccc1Cl.
What is the InChIKey of N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is LQEVZVYYXBHJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3S2/c16-13-6-5-11(7-12(13)15(17,18)19)24-10-3-1-9(2-4-10)21-14-22-20-8-23-14/h1-8H,(H,21,22).
What are the key properties of N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3,4-thiadiazol-2-amine?
N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 387.84 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 144571948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).