2-[5-(5-tert-butyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine

C15H21N3S — CID 98019634

IUPAC2-[5-(5-tert-butyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
SMILESCc1ccc(C(C)(C)C)cc1-c1nnc(CCN)s1
InChIInChI=1S/C15H21N3S/c1-10-5-6-11(15(2,3)4)9-12(10)14-18-17-13(19-14)7-8-16/h5-6,9H,7-8,16H2,1-4H3
InChIKeyALROKZDRFNRJKH-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.31
Rot. Bonds3

About 2-[5-(5-tert-butyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine

2-[5-(5-tert-butyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine (PubChem CID 98019634) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 2-[5-(5-tert-butyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(5-tert-butyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
PubChem CID98019634
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name2-[5-(5-tert-butyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
SMILESCc1ccc(C(C)(C)C)cc1-c1nnc(CCN)s1
InChIInChI=1S/C15H21N3S/c1-10-5-6-11(15(2,3)4)9-12(10)14-18-17-13(19-14)7-8-16/h5-6,9H,7-8,16H2,1-4H3
InChIKeyALROKZDRFNRJKH-UHFFFAOYSA-N
XLogP3.31
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(4-ethoxy-2,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 82360147
2-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 81488182
2-[5-(5-tert-butyl-2-methylphenyl)-1H-imidazol-2-yl]ethanamine
CID 82300135
2-[5-(4-chloro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 82360112
2-[5-(5-tert-butyl-2-methylphenyl)-1,3-oxazol-2-yl]ethanamine
CID 82049649
2-[4-bromo-3-(5-tert-butyl-2-methylphenyl)-1H-pyrazol-5-yl]ethanamine
CID 84610792
3-[5-(2-chloro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 106864411
2-[3-(4-tert-butyl-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 82483721
[5-(4-ethoxy-2,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methanamine
CID 82360109
4-(5-tert-butyl-2-methylphenyl)-2-methyl-1,3-thiazol-5-amine
CID 82484825
2-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 79205794
2-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 80502983

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-tert-butyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The IUPAC name of 2-[5-(5-tert-butyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine (CID 98019634) is 2-[5-(5-tert-butyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine.
What is the SMILES notation for 2-[5-(5-tert-butyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The canonical SMILES for 2-[5-(5-tert-butyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine is Cc1ccc(C(C)(C)C)cc1-c1nnc(CCN)s1.
What is the InChIKey of 2-[5-(5-tert-butyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The InChIKey is ALROKZDRFNRJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-10-5-6-11(15(2,3)4)9-12(10)14-18-17-13(19-14)7-8-16/h5-6,9H,7-8,16H2,1-4H3.
What are the key properties of 2-[5-(5-tert-butyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
2-[5-(5-tert-butyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine has a molecular weight of 275.42 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-tert-butyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine is sourced from PubChem (CID 98019634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).