N-(4-chlorophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine

C12H9ClF3N3S2 — CID 134095853

IUPACN-(4-chlorophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)=C(F)CCSc1nnc(Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H9ClF3N3S2/c13-7-1-3-8(4-2-7)17-11-18-19-12(21-11)20-6-5-9(14)10(15)16/h1-4H,5-6H2,(H,17,18)
InChIKeyHWXAMGFUHCUBAJ-UHFFFAOYSA-N
MW351.81 g/mol
LogP5.49
Rot. Bonds6

About N-(4-chlorophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine

N-(4-chlorophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine (PubChem CID 134095853) has the molecular formula C12H9ClF3N3S2 and a molecular weight of 351.81 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine
PubChem CID134095853
Molecular FormulaC12H9ClF3N3S2
Molecular Weight351.81 g/mol
Exact Mass350.99
IUPAC NameN-(4-chlorophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)=C(F)CCSc1nnc(Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H9ClF3N3S2/c13-7-1-3-8(4-2-7)17-11-18-19-12(21-11)20-6-5-9(14)10(15)16/h1-4H,5-6H2,(H,17,18)
InChIKeyHWXAMGFUHCUBAJ-UHFFFAOYSA-N
XLogP5.49
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.81
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-chlorophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine (CID 134095853) is N-(4-chlorophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-chlorophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-chlorophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine is FC(F)=C(F)CCSc1nnc(Nc2ccc(Cl)cc2)s1.
What is the InChIKey of N-(4-chlorophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is HWXAMGFUHCUBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3S2/c13-7-1-3-8(4-2-7)17-11-18-19-12(21-11)20-6-5-9(14)10(15)16/h1-4H,5-6H2,(H,17,18).
What are the key properties of N-(4-chlorophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine?
N-(4-chlorophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 351.81 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 134095853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).