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

C16H12F3N3S2 — CID 5244754

IUPACN-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1cccc(CSc2nnc(Nc3ccccc3)s2)c1
InChIInChI=1S/C16H12F3N3S2/c17-16(18,19)12-6-4-5-11(9-12)10-23-15-22-21-14(24-15)20-13-7-2-1-3-8-13/h1-9H,10H2,(H,20,21)
InChIKeyMLWTVFJIKZBGGD-UHFFFAOYSA-N
MW367.42 g/mol
LogP5.59
Rot. Bonds5

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

N-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 5244754) has the molecular formula C16H12F3N3S2 and a molecular weight of 367.42 g/mol. Its IUPAC name is N-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID5244754
Molecular FormulaC16H12F3N3S2
Molecular Weight367.42 g/mol
Exact Mass367.04
IUPAC NameN-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1cccc(CSc2nnc(Nc3ccccc3)s2)c1
InChIInChI=1S/C16H12F3N3S2/c17-16(18,19)12-6-4-5-11(9-12)10-23-15-22-21-14(24-15)20-13-7-2-1-3-8-13/h1-9H,10H2,(H,20,21)
InChIKeyMLWTVFJIKZBGGD-UHFFFAOYSA-N
XLogP5.59
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.42
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 8800607
N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 16576651
4-chloro-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957610
2-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 40827646
2-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
CID 44957901
1-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentane-1-carboxamide
CID 121029975
2-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4577274
1-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 70088684
N,N'-bis[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine
CID 72735470
5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 2777478
N-(3-fluorophenyl)-5-(pyrimidin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 99795044
2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole
CID 2746764

Frequently Asked Questions

What is the IUPAC name of N-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 5244754) is N-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is FC(F)(F)c1cccc(CSc2nnc(Nc3ccccc3)s2)c1.
What is the InChIKey of N-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is MLWTVFJIKZBGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3S2/c17-16(18,19)12-6-4-5-11(9-12)10-23-15-22-21-14(24-15)20-13-7-2-1-3-8-13/h1-9H,10H2,(H,20,21).
What are the key properties of N-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 367.42 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 5244754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).