3-tert-butyl-N-cycloheptyl-1,2,4-thiadiazol-5-amine

C13H23N3S — CID 65270923

IUPAC3-tert-butyl-N-cycloheptyl-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NC2CCCCCC2)n1
InChIInChI=1S/C13H23N3S/c1-13(2,3)11-15-12(17-16-11)14-10-8-6-4-5-7-9-10/h10H,4-9H2,1-3H3,(H,14,15,16)
InChIKeyAYAAOAHXCGMRFY-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.97
Rot. Bonds2

About 3-tert-butyl-N-cycloheptyl-1,2,4-thiadiazol-5-amine

3-tert-butyl-N-cycloheptyl-1,2,4-thiadiazol-5-amine (PubChem CID 65270923) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 3-tert-butyl-N-cycloheptyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-cycloheptyl-1,2,4-thiadiazol-5-amine
PubChem CID65270923
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name3-tert-butyl-N-cycloheptyl-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NC2CCCCCC2)n1
InChIInChI=1S/C13H23N3S/c1-13(2,3)11-15-12(17-16-11)14-10-8-6-4-5-7-9-10/h10H,4-9H2,1-3H3,(H,14,15,16)
InChIKeyAYAAOAHXCGMRFY-UHFFFAOYSA-N
XLogP3.97
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-cycloheptyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-cycloheptyl-1,2,4-thiadiazol-5-amine (CID 65270923) is 3-tert-butyl-N-cycloheptyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-cycloheptyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-cycloheptyl-1,2,4-thiadiazol-5-amine is CC(C)(C)c1nsc(NC2CCCCCC2)n1.
What is the InChIKey of 3-tert-butyl-N-cycloheptyl-1,2,4-thiadiazol-5-amine?
The InChIKey is AYAAOAHXCGMRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-13(2,3)11-15-12(17-16-11)14-10-8-6-4-5-7-9-10/h10H,4-9H2,1-3H3,(H,14,15,16).
What are the key properties of 3-tert-butyl-N-cycloheptyl-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-cycloheptyl-1,2,4-thiadiazol-5-amine has a molecular weight of 253.41 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-cycloheptyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65270923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).