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

C14H17Cl2N3S — CID 65272589

IUPAC3-tert-butyl-N-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-thiadiazol-5-amine
SMILESCC(Nc1nc(C(C)(C)C)ns1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2N3S/c1-8(10-6-5-9(15)7-11(10)16)17-13-18-12(19-20-13)14(2,3)4/h5-8H,1-4H3,(H,17,18,19)
InChIKeyYCYLTTDAULUWPM-UHFFFAOYSA-N
MW330.28 g/mol
LogP5.32
Rot. Bonds3

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

3-tert-butyl-N-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-thiadiazol-5-amine (PubChem CID 65272589) has the molecular formula C14H17Cl2N3S and a molecular weight of 330.28 g/mol. Its IUPAC name is 3-tert-butyl-N-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-thiadiazol-5-amine
PubChem CID65272589
Molecular FormulaC14H17Cl2N3S
Molecular Weight330.28 g/mol
Exact Mass329.05
IUPAC Name3-tert-butyl-N-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-thiadiazol-5-amine
SMILESCC(Nc1nc(C(C)(C)C)ns1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2N3S/c1-8(10-6-5-9(15)7-11(10)16)17-13-18-12(19-20-13)14(2,3)4/h5-8H,1-4H3,(H,17,18,19)
InChIKeyYCYLTTDAULUWPM-UHFFFAOYSA-N
XLogP5.32
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.28
LogP ≤ 55.32
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-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-thiadiazol-5-amine (CID 65272589) is 3-tert-butyl-N-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-thiadiazol-5-amine is CC(Nc1nc(C(C)(C)C)ns1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-tert-butyl-N-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is YCYLTTDAULUWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3S/c1-8(10-6-5-9(15)7-11(10)16)17-13-18-12(19-20-13)14(2,3)4/h5-8H,1-4H3,(H,17,18,19).
What are the key properties of 3-tert-butyl-N-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 330.28 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65272589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).