3-tert-butyl-N-(3,3-dimethylbutan-2-yl)-1,2,4-thiadiazol-5-amine

C12H23N3S — CID 104828840

IUPAC3-tert-butyl-N-(3,3-dimethylbutan-2-yl)-1,2,4-thiadiazol-5-amine
SMILESCC(Nc1nc(C(C)(C)C)ns1)C(C)(C)C
InChIInChI=1S/C12H23N3S/c1-8(11(2,3)4)13-10-14-9(15-16-10)12(5,6)7/h8H,1-7H3,(H,13,14,15)
InChIKeyLFJKVSQQJCMISL-UHFFFAOYSA-N
MW241.40 g/mol
LogP3.68
Rot. Bonds2

About 3-tert-butyl-N-(3,3-dimethylbutan-2-yl)-1,2,4-thiadiazol-5-amine

3-tert-butyl-N-(3,3-dimethylbutan-2-yl)-1,2,4-thiadiazol-5-amine (PubChem CID 104828840) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 3-tert-butyl-N-(3,3-dimethylbutan-2-yl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-(3,3-dimethylbutan-2-yl)-1,2,4-thiadiazol-5-amine
PubChem CID104828840
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name3-tert-butyl-N-(3,3-dimethylbutan-2-yl)-1,2,4-thiadiazol-5-amine
SMILESCC(Nc1nc(C(C)(C)C)ns1)C(C)(C)C
InChIInChI=1S/C12H23N3S/c1-8(11(2,3)4)13-10-14-9(15-16-10)12(5,6)7/h8H,1-7H3,(H,13,14,15)
InChIKeyLFJKVSQQJCMISL-UHFFFAOYSA-N
XLogP3.68
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 53.68
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-(3,3-dimethylbutan-2-yl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-(3,3-dimethylbutan-2-yl)-1,2,4-thiadiazol-5-amine (CID 104828840) is 3-tert-butyl-N-(3,3-dimethylbutan-2-yl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-(3,3-dimethylbutan-2-yl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-(3,3-dimethylbutan-2-yl)-1,2,4-thiadiazol-5-amine is CC(Nc1nc(C(C)(C)C)ns1)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-N-(3,3-dimethylbutan-2-yl)-1,2,4-thiadiazol-5-amine?
The InChIKey is LFJKVSQQJCMISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-8(11(2,3)4)13-10-14-9(15-16-10)12(5,6)7/h8H,1-7H3,(H,13,14,15).
What are the key properties of 3-tert-butyl-N-(3,3-dimethylbutan-2-yl)-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-(3,3-dimethylbutan-2-yl)-1,2,4-thiadiazol-5-amine has a molecular weight of 241.40 g/mol, XLogP of 3.68, 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-(3,3-dimethylbutan-2-yl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 104828840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).