5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine

C16H23N3OS — CID 80601503

IUPAC5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(COc2ccc(C(C)(C)C)cc2C)s1
InChIInChI=1S/C16H23N3OS/c1-6-17-15-19-18-14(21-15)10-20-13-8-7-12(9-11(13)2)16(3,4)5/h7-9H,6,10H2,1-5H3,(H,17,19)
InChIKeyPECJCCZRFNKUFW-UHFFFAOYSA-N
MW305.45 g/mol
LogP4.15
Rot. Bonds5

About 5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine

5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 80601503) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID80601503
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(COc2ccc(C(C)(C)C)cc2C)s1
InChIInChI=1S/C16H23N3OS/c1-6-17-15-19-18-14(21-15)10-20-13-8-7-12(9-11(13)2)16(3,4)5/h7-9H,6,10H2,1-5H3,(H,17,19)
InChIKeyPECJCCZRFNKUFW-UHFFFAOYSA-N
XLogP4.15
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine (CID 80601503) is 5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine is CCNc1nnc(COc2ccc(C(C)(C)C)cc2C)s1.
What is the InChIKey of 5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is PECJCCZRFNKUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-6-17-15-19-18-14(21-15)10-20-13-8-7-12(9-11(13)2)16(3,4)5/h7-9H,6,10H2,1-5H3,(H,17,19).
What are the key properties of 5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 305.45 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80601503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).