4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3-dimethylbutan-1-ol

C12H23N3OS — CID 104952786

IUPAC4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3-dimethylbutan-1-ol
SMILESCC(C)(CCO)CNc1nc(C(C)(C)C)ns1
InChIInChI=1S/C12H23N3OS/c1-11(2,3)9-14-10(17-15-9)13-8-12(4,5)6-7-16/h16H,6-8H2,1-5H3,(H,13,14,15)
InChIKeyNWUYORBCKLLNNY-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.66
Rot. Bonds5

About 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3-dimethylbutan-1-ol

4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3-dimethylbutan-1-ol (PubChem CID 104952786) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3-dimethylbutan-1-ol
PubChem CID104952786
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3-dimethylbutan-1-ol
SMILESCC(C)(CCO)CNc1nc(C(C)(C)C)ns1
InChIInChI=1S/C12H23N3OS/c1-11(2,3)9-14-10(17-15-9)13-8-12(4,5)6-7-16/h16H,6-8H2,1-5H3,(H,13,14,15)
InChIKeyNWUYORBCKLLNNY-UHFFFAOYSA-N
XLogP2.66
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3-dimethylbutan-1-ol?
The IUPAC name of 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3-dimethylbutan-1-ol (CID 104952786) is 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3-dimethylbutan-1-ol.
What is the SMILES notation for 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3-dimethylbutan-1-ol?
The canonical SMILES for 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3-dimethylbutan-1-ol is CC(C)(CCO)CNc1nc(C(C)(C)C)ns1.
What is the InChIKey of 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3-dimethylbutan-1-ol?
The InChIKey is NWUYORBCKLLNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-11(2,3)9-14-10(17-15-9)13-8-12(4,5)6-7-16/h16H,6-8H2,1-5H3,(H,13,14,15).
What are the key properties of 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3-dimethylbutan-1-ol?
4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3-dimethylbutan-1-ol has a molecular weight of 257.40 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 104952786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).