1-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one

C12H21N3OS2 — CID 18101219

IUPAC1-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)Nc1nnc(SCC(=O)C(C)(C)C)s1
InChIInChI=1S/C12H21N3OS2/c1-11(2,3)8(16)7-17-10-15-14-9(18-10)13-12(4,5)6/h7H2,1-6H3,(H,13,14)
InChIKeySNPSDOGTZUQWKR-UHFFFAOYSA-N
MW287.45 g/mol
LogP3.46
Rot. Bonds4

About 1-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one

1-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one (PubChem CID 18101219) has the molecular formula C12H21N3OS2 and a molecular weight of 287.45 g/mol. Its IUPAC name is 1-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
PubChem CID18101219
Molecular FormulaC12H21N3OS2
Molecular Weight287.45 g/mol
Exact Mass287.11
IUPAC Name1-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)Nc1nnc(SCC(=O)C(C)(C)C)s1
InChIInChI=1S/C12H21N3OS2/c1-11(2,3)8(16)7-17-10-15-14-9(18-10)13-12(4,5)6/h7H2,1-6H3,(H,13,14)
InChIKeySNPSDOGTZUQWKR-UHFFFAOYSA-N
XLogP3.46
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-ethylacetamide
CID 18101267
1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
CID 39905896
2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
CID 39850655
3,3-dimethyl-1-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
CID 2340804
1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 17455891
2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
CID 18101310
2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylpropyl)acetamide
CID 18101345
2-[[5-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 106097451
2-[[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 17395589
2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 18101355
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385339
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 18101447

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one (CID 18101219) is 1-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one is CC(C)(C)Nc1nnc(SCC(=O)C(C)(C)C)s1.
What is the InChIKey of 1-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The InChIKey is SNPSDOGTZUQWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS2/c1-11(2,3)8(16)7-17-10-15-14-9(18-10)13-12(4,5)6/h7H2,1-6H3,(H,13,14).
What are the key properties of 1-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one?
1-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one has a molecular weight of 287.45 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 18101219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).