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

C12H18N4S2 — CID 104952782

IUPAC3-tert-butyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCCc1cnc(CNc2nc(C(C)(C)C)ns2)s1
InChIInChI=1S/C12H18N4S2/c1-5-8-6-13-9(17-8)7-14-11-15-10(16-18-11)12(2,3)4/h6H,5,7H2,1-4H3,(H,14,15,16)
InChIKeyBQDCWMVFIZIBAF-UHFFFAOYSA-N
MW282.44 g/mol
LogP3.47
Rot. Bonds4

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

3-tert-butyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 104952782) has the molecular formula C12H18N4S2 and a molecular weight of 282.44 g/mol. Its IUPAC name is 3-tert-butyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1,2,4-thiadiazol-5-amine
PubChem CID104952782
Molecular FormulaC12H18N4S2
Molecular Weight282.44 g/mol
Exact Mass282.10
IUPAC Name3-tert-butyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCCc1cnc(CNc2nc(C(C)(C)C)ns2)s1
InChIInChI=1S/C12H18N4S2/c1-5-8-6-13-9(17-8)7-14-11-15-10(16-18-11)12(2,3)4/h6H,5,7H2,1-4H3,(H,14,15,16)
InChIKeyBQDCWMVFIZIBAF-UHFFFAOYSA-N
XLogP3.47
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 133484583
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 62653886
3-tert-butyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-1,2,4-thiadiazol-5-amine
CID 104952788
2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379538
3-tert-butyl-N-(pyridin-2-ylmethyl)-1,2,4-thiadiazol-5-amine
CID 65271142
2-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-6-N-methylpyrazine-2,6-diamine
CID 114129233
N-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine
CID 65274045
6-chloro-2-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 114129238
1-(2-ethyl-1,3-thiazol-5-yl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103741081
3-tert-butyl-N-[(3-methyl-4-pyridinyl)methyl]-1,2,4-thiadiazol-5-amine
CID 114700767
3-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,4-thiadiazol-5-amine
CID 104952653
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-methoxypyrimidin-2-amine
CID 113244193

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1,2,4-thiadiazol-5-amine (CID 104952782) is 3-tert-butyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1,2,4-thiadiazol-5-amine is CCc1cnc(CNc2nc(C(C)(C)C)ns2)s1.
What is the InChIKey of 3-tert-butyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is BQDCWMVFIZIBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S2/c1-5-8-6-13-9(17-8)7-14-11-15-10(16-18-11)12(2,3)4/h6H,5,7H2,1-4H3,(H,14,15,16).
What are the key properties of 3-tert-butyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 282.44 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 104952782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).