N-(3-methoxy-3-methylbutan-2-yl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine

C12H23N3OS — CID 114228294

IUPACN-(3-methoxy-3-methylbutan-2-yl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCOC(C)(C)C(C)Nc1nnc(CC(C)C)s1
InChIInChI=1S/C12H23N3OS/c1-8(2)7-10-14-15-11(17-10)13-9(3)12(4,5)16-6/h8-9H,7H2,1-6H3,(H,13,15)
InChIKeyODAVXHLNCNVIQU-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.96
Rot. Bonds6

About N-(3-methoxy-3-methylbutan-2-yl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine

N-(3-methoxy-3-methylbutan-2-yl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114228294) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is N-(3-methoxy-3-methylbutan-2-yl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(3-methoxy-3-methylbutan-2-yl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
PubChem CID114228294
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC NameN-(3-methoxy-3-methylbutan-2-yl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCOC(C)(C)C(C)Nc1nnc(CC(C)C)s1
InChIInChI=1S/C12H23N3OS/c1-8(2)7-10-14-15-11(17-10)13-9(3)12(4,5)16-6/h8-9H,7H2,1-6H3,(H,13,15)
InChIKeyODAVXHLNCNVIQU-UHFFFAOYSA-N
XLogP2.96
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-3-methylbutan-2-yl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(3-methoxy-3-methylbutan-2-yl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (CID 114228294) is N-(3-methoxy-3-methylbutan-2-yl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(3-methoxy-3-methylbutan-2-yl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(3-methoxy-3-methylbutan-2-yl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is COC(C)(C)C(C)Nc1nnc(CC(C)C)s1.
What is the InChIKey of N-(3-methoxy-3-methylbutan-2-yl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is ODAVXHLNCNVIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-8(2)7-10-14-15-11(17-10)13-9(3)12(4,5)16-6/h8-9H,7H2,1-6H3,(H,13,15).
What are the key properties of N-(3-methoxy-3-methylbutan-2-yl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
N-(3-methoxy-3-methylbutan-2-yl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 257.40 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-3-methylbutan-2-yl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114228294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).