N-[4-(aminomethyl)oxan-4-yl]-3-tert-butyl-1,2,4-thiadiazol-5-amine

C12H22N4OS — CID 106298123

IUPACN-[4-(aminomethyl)oxan-4-yl]-3-tert-butyl-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NC2(CN)CCOCC2)n1
InChIInChI=1S/C12H22N4OS/c1-11(2,3)9-14-10(18-16-9)15-12(8-13)4-6-17-7-5-12/h4-8,13H2,1-3H3,(H,14,15,16)
InChIKeyCJJDMWAJOYQSKA-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.76
Rot. Bonds3

About N-[4-(aminomethyl)oxan-4-yl]-3-tert-butyl-1,2,4-thiadiazol-5-amine

N-[4-(aminomethyl)oxan-4-yl]-3-tert-butyl-1,2,4-thiadiazol-5-amine (PubChem CID 106298123) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is N-[4-(aminomethyl)oxan-4-yl]-3-tert-butyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[4-(aminomethyl)oxan-4-yl]-3-tert-butyl-1,2,4-thiadiazol-5-amine
PubChem CID106298123
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC NameN-[4-(aminomethyl)oxan-4-yl]-3-tert-butyl-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NC2(CN)CCOCC2)n1
InChIInChI=1S/C12H22N4OS/c1-11(2,3)9-14-10(18-16-9)15-12(8-13)4-6-17-7-5-12/h4-8,13H2,1-3H3,(H,14,15,16)
InChIKeyCJJDMWAJOYQSKA-UHFFFAOYSA-N
XLogP1.76
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)oxan-4-yl]-3-tert-butyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[4-(aminomethyl)oxan-4-yl]-3-tert-butyl-1,2,4-thiadiazol-5-amine (CID 106298123) is N-[4-(aminomethyl)oxan-4-yl]-3-tert-butyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[4-(aminomethyl)oxan-4-yl]-3-tert-butyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[4-(aminomethyl)oxan-4-yl]-3-tert-butyl-1,2,4-thiadiazol-5-amine is CC(C)(C)c1nsc(NC2(CN)CCOCC2)n1.
What is the InChIKey of N-[4-(aminomethyl)oxan-4-yl]-3-tert-butyl-1,2,4-thiadiazol-5-amine?
The InChIKey is CJJDMWAJOYQSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS/c1-11(2,3)9-14-10(18-16-9)15-12(8-13)4-6-17-7-5-12/h4-8,13H2,1-3H3,(H,14,15,16).
What are the key properties of N-[4-(aminomethyl)oxan-4-yl]-3-tert-butyl-1,2,4-thiadiazol-5-amine?
N-[4-(aminomethyl)oxan-4-yl]-3-tert-butyl-1,2,4-thiadiazol-5-amine has a molecular weight of 270.40 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)oxan-4-yl]-3-tert-butyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 106298123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).