N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine

C13H16FN3S2 — CID 66066528

IUPACN-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)Nc1nc(CSc2ccc(F)cc2)ns1
InChIInChI=1S/C13H16FN3S2/c1-13(2,3)16-12-15-11(17-19-12)8-18-10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,15,16,17)
InChIKeyGXYGBUXNWJGIMS-UHFFFAOYSA-N
MW297.42 g/mol
LogP4.18
Rot. Bonds4

About N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine

N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine (PubChem CID 66066528) has the molecular formula C13H16FN3S2 and a molecular weight of 297.42 g/mol. Its IUPAC name is N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
PubChem CID66066528
Molecular FormulaC13H16FN3S2
Molecular Weight297.42 g/mol
Exact Mass297.08
IUPAC NameN-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)Nc1nc(CSc2ccc(F)cc2)ns1
InChIInChI=1S/C13H16FN3S2/c1-13(2,3)16-12-15-11(17-19-12)8-18-10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,15,16,17)
InChIKeyGXYGBUXNWJGIMS-UHFFFAOYSA-N
XLogP4.18
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine (CID 66066528) is N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine is CC(C)(C)Nc1nc(CSc2ccc(F)cc2)ns1.
What is the InChIKey of N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is GXYGBUXNWJGIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S2/c1-13(2,3)16-12-15-11(17-19-12)8-18-10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,15,16,17).
What are the key properties of N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine?
N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 297.42 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 66066528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).