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

C14H27N3S — CID 65276939

IUPAC3-tert-butyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCCCCCCC(C)Nc1nc(C(C)(C)C)ns1
InChIInChI=1S/C14H27N3S/c1-6-7-8-9-10-11(2)15-13-16-12(17-18-13)14(3,4)5/h11H,6-10H2,1-5H3,(H,15,16,17)
InChIKeyGGDYVABCHMGVGZ-UHFFFAOYSA-N
MW269.46 g/mol
LogP4.61
Rot. Bonds7

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

3-tert-butyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine (PubChem CID 65276939) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is 3-tert-butyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine
PubChem CID65276939
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC Name3-tert-butyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCCCCCCC(C)Nc1nc(C(C)(C)C)ns1
InChIInChI=1S/C14H27N3S/c1-6-7-8-9-10-11(2)15-13-16-12(17-18-13)14(3,4)5/h11H,6-10H2,1-5H3,(H,15,16,17)
InChIKeyGGDYVABCHMGVGZ-UHFFFAOYSA-N
XLogP4.61
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-hexan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304897
5-N-octan-2-yl-1,2,4-thiadiazole-3,5-diamine
CID 66277904
3-tert-butyl-N-(3,3-dimethylbutan-2-yl)-1,2,4-thiadiazol-5-amine
CID 104828840
2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol
CID 65270930
N-octyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305075
2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]pentanoic acid
CID 65270382
2-tert-butyl-4-N-heptan-2-yl-5-methylpyrimidine-4,6-diamine
CID 80986702
4-tert-butyl-N-octan-2-ylaniline
CID 43129735
3-tert-butyl-N-(3-ethoxypropyl)-1,2,4-thiadiazol-5-amine
CID 65271490
3-tert-butyl-N-(2-chloro-4-methylpentyl)-1,2,4-thiadiazol-5-amine
CID 107156296
3-(2-ethoxybutan-2-yl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 116782320
1-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-methoxybutane-1,3-diamine
CID 114163261

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine (CID 65276939) is 3-tert-butyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine is CCCCCCC(C)Nc1nc(C(C)(C)C)ns1.
What is the InChIKey of 3-tert-butyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine?
The InChIKey is GGDYVABCHMGVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S/c1-6-7-8-9-10-11(2)15-13-16-12(17-18-13)14(3,4)5/h11H,6-10H2,1-5H3,(H,15,16,17).
What are the key properties of 3-tert-butyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine has a molecular weight of 269.46 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65276939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).