N-[4-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]phenyl]-1,3,4-thiadiazol-2-amine

C18H14F3N3O2S2 — CID 174743302

IUPACN-[4-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]phenyl]-1,3,4-thiadiazol-2-amine
SMILESC=CC(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Nc2nncs2)cc1
InChIInChI=1S/C18H14F3N3O2S2/c1-2-16(12-4-3-5-13(10-12)18(19,20)21)28(25,26)15-8-6-14(7-9-15)23-17-24-22-11-27-17/h2-11,16H,1H2,(H,23,24)
InChIKeyTTWYCCSCYAGFPM-UHFFFAOYSA-N
MW425.46 g/mol
LogP5.00
Rot. Bonds6

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

N-[4-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]phenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 174743302) has the molecular formula C18H14F3N3O2S2 and a molecular weight of 425.46 g/mol. Its IUPAC name is N-[4-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]phenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[4-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]phenyl]-1,3,4-thiadiazol-2-amine
PubChem CID174743302
Molecular FormulaC18H14F3N3O2S2
Molecular Weight425.46 g/mol
Exact Mass425.05
IUPAC NameN-[4-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]phenyl]-1,3,4-thiadiazol-2-amine
SMILESC=CC(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Nc2nncs2)cc1
InChIInChI=1S/C18H14F3N3O2S2/c1-2-16(12-4-3-5-13(10-12)18(19,20)21)28(25,26)15-8-6-14(7-9-15)23-17-24-22-11-27-17/h2-11,16H,1H2,(H,23,24)
InChIKeyTTWYCCSCYAGFPM-UHFFFAOYSA-N
XLogP5.00
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.46
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]phenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[4-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]phenyl]-1,3,4-thiadiazol-2-amine (CID 174743302) is N-[4-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]phenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[4-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]phenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[4-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]phenyl]-1,3,4-thiadiazol-2-amine is C=CC(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Nc2nncs2)cc1.
What is the InChIKey of N-[4-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]phenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is TTWYCCSCYAGFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2S2/c1-2-16(12-4-3-5-13(10-12)18(19,20)21)28(25,26)15-8-6-14(7-9-15)23-17-24-22-11-27-17/h2-11,16H,1H2,(H,23,24).
What are the key properties of N-[4-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]phenyl]-1,3,4-thiadiazol-2-amine?
N-[4-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]phenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 425.46 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]phenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 174743302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).