3-tert-butyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine

C15H21N3O2S2 — CID 133494195

IUPAC3-tert-butyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NCc2ccccc2CS(C)(=O)=O)n1
InChIInChI=1S/C15H21N3O2S2/c1-15(2,3)13-17-14(21-18-13)16-9-11-7-5-6-8-12(11)10-22(4,19)20/h5-8H,9-10H2,1-4H3,(H,16,17,18)
InChIKeyGOIIMIBUNFUWRE-UHFFFAOYSA-N
MW339.49 g/mol
LogP2.99
Rot. Bonds5

About 3-tert-butyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine

3-tert-butyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 133494195) has the molecular formula C15H21N3O2S2 and a molecular weight of 339.49 g/mol. Its IUPAC name is 3-tert-butyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
PubChem CID133494195
Molecular FormulaC15H21N3O2S2
Molecular Weight339.49 g/mol
Exact Mass339.11
IUPAC Name3-tert-butyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NCc2ccccc2CS(C)(=O)=O)n1
InChIInChI=1S/C15H21N3O2S2/c1-15(2,3)13-17-14(21-18-13)16-9-11-7-5-6-8-12(11)10-22(4,19)20/h5-8H,9-10H2,1-4H3,(H,16,17,18)
InChIKeyGOIIMIBUNFUWRE-UHFFFAOYSA-N
XLogP2.99
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-tert-butyl-N-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65270918
N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304994
3-tert-butyl-N-(pyridin-2-ylmethyl)-1,2,4-thiadiazol-5-amine
CID 65271142
3-tert-butyl-N-[(3-methyl-4-pyridinyl)methyl]-1,2,4-thiadiazol-5-amine
CID 114700767
3-tert-butyl-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65276825
3-tert-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,4-thiadiazol-5-amine
CID 112670593
N-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]ethyl]ethanesulfonamide
CID 86801692
3-tert-butyl-N-(1H-pyrazol-5-ylmethyl)-1,2,4-thiadiazol-5-amine
CID 65276376
3-tert-butyl-N-[(4-nitrophenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65271572
4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile
CID 65271687
3-tert-butyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 133495057
(2S)-2-amino-3,3-dimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride
CID 119808562

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine (CID 133494195) is 3-tert-butyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine is CC(C)(C)c1nsc(NCc2ccccc2CS(C)(=O)=O)n1.
What is the InChIKey of 3-tert-butyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is GOIIMIBUNFUWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S2/c1-15(2,3)13-17-14(21-18-13)16-9-11-7-5-6-8-12(11)10-22(4,19)20/h5-8H,9-10H2,1-4H3,(H,16,17,18).
What are the key properties of 3-tert-butyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 339.49 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133494195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).