5-ethyl-N-(2-propan-2-yloxan-4-yl)-1,3,4-thiadiazol-2-amine

C12H21N3OS — CID 107648011

IUPAC5-ethyl-N-(2-propan-2-yloxan-4-yl)-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(NC2CCOC(C(C)C)C2)s1
InChIInChI=1S/C12H21N3OS/c1-4-11-14-15-12(17-11)13-9-5-6-16-10(7-9)8(2)3/h8-10H,4-7H2,1-3H3,(H,13,15)
InChIKeyISTPMCPHIXMEPI-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.72
Rot. Bonds4

About 5-ethyl-N-(2-propan-2-yloxan-4-yl)-1,3,4-thiadiazol-2-amine

5-ethyl-N-(2-propan-2-yloxan-4-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 107648011) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 5-ethyl-N-(2-propan-2-yloxan-4-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-ethyl-N-(2-propan-2-yloxan-4-yl)-1,3,4-thiadiazol-2-amine
PubChem CID107648011
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name5-ethyl-N-(2-propan-2-yloxan-4-yl)-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(NC2CCOC(C(C)C)C2)s1
InChIInChI=1S/C12H21N3OS/c1-4-11-14-15-12(17-11)13-9-5-6-16-10(7-9)8(2)3/h8-10H,4-7H2,1-3H3,(H,13,15)
InChIKeyISTPMCPHIXMEPI-UHFFFAOYSA-N
XLogP2.72
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-(2-propan-2-yloxan-4-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-ethyl-N-(2-propan-2-yloxan-4-yl)-1,3,4-thiadiazol-2-amine (CID 107648011) is 5-ethyl-N-(2-propan-2-yloxan-4-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-ethyl-N-(2-propan-2-yloxan-4-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-ethyl-N-(2-propan-2-yloxan-4-yl)-1,3,4-thiadiazol-2-amine is CCc1nnc(NC2CCOC(C(C)C)C2)s1.
What is the InChIKey of 5-ethyl-N-(2-propan-2-yloxan-4-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is ISTPMCPHIXMEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-4-11-14-15-12(17-11)13-9-5-6-16-10(7-9)8(2)3/h8-10H,4-7H2,1-3H3,(H,13,15).
What are the key properties of 5-ethyl-N-(2-propan-2-yloxan-4-yl)-1,3,4-thiadiazol-2-amine?
5-ethyl-N-(2-propan-2-yloxan-4-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 255.39 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-(2-propan-2-yloxan-4-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107648011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).