2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane

C13H30N2S — CID 143855350

IUPAC2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane
SMILESCC.CC.CC.Cc1nnc(C(C)(C)C)s1
InChIInChI=1S/C7H12N2S.3C2H6/c1-5-8-9-6(10-5)7(2,3)4;3*1-2/h1-4H3;3*1-2H3
InChIKeyJULBCAPIDQRBFB-UHFFFAOYSA-N
MW246.46 g/mol
LogP5.22
Rot. Bonds

About 2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane

2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane (PubChem CID 143855350) has the molecular formula C13H30N2S and a molecular weight of 246.46 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane
PubChem CID143855350
Molecular FormulaC13H30N2S
Molecular Weight246.46 g/mol
Exact Mass246.21
IUPAC Name2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane
SMILESCC.CC.CC.Cc1nnc(C(C)(C)C)s1
InChIInChI=1S/C7H12N2S.3C2H6/c1-5-8-9-6(10-5)7(2,3)4;3*1-2/h1-4H3;3*1-2H3
InChIKeyJULBCAPIDQRBFB-UHFFFAOYSA-N
XLogP5.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.46
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylpyrrole-2,5-dione
CID 14461005
2-tert-butyl-5-(2-methylbutan-2-yl)-1,3,4-thiadiazole
CID 118900466
(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamic acid
CID 68796251
4-amino-3-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-ol
CID 130544769
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 9458694
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N,N-dimethylmethanamine
CID 59446211
2-tert-butyl-5-phenyl-1,3,4-thiadiazole
CID 58088024
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3,5-dimethylbenzamide
CID 47148519
2-(5-tert-butyl-1,3,4-thiadiazol-2-yl)ethyl formate
CID 89433326
5-tert-butyl-2-methyl-[1,3]thiazolo[4,5-d][1,3]thiazole
CID 90315739
5-tert-butyl-1,3,4-thiadiazole-2-carboximidamide;hydrochloride
CID 141354172
2-tert-butyl-1,3,4-thiadiazole;ethane
CID 145181852

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane?
The IUPAC name of 2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane (CID 143855350) is 2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane.
What is the SMILES notation for 2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane?
The canonical SMILES for 2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane is CC.CC.CC.Cc1nnc(C(C)(C)C)s1.
What is the InChIKey of 2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane?
The InChIKey is JULBCAPIDQRBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S.3C2H6/c1-5-8-9-6(10-5)7(2,3)4;3*1-2/h1-4H3;3*1-2H3.
What are the key properties of 2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane?
2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane has a molecular weight of 246.46 g/mol, XLogP of 5.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-1,3,4-thiadiazole;ethane is sourced from PubChem (CID 143855350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).