3-[ethyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]-4-methylphenol

C13H17N3OS — CID 126824354

IUPAC3-[ethyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]-4-methylphenol
SMILESCCN(Cc1nnc(C)s1)c1cc(O)ccc1C
InChIInChI=1S/C13H17N3OS/c1-4-16(8-13-15-14-10(3)18-13)12-7-11(17)6-5-9(12)2/h5-7,17H,4,8H2,1-3H3
InChIKeyXXTDVBUVXBCUHT-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.89
Rot. Bonds4

About 3-[ethyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]-4-methylphenol

3-[ethyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]-4-methylphenol (PubChem CID 126824354) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 3-[ethyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]-4-methylphenol.

Molecular Properties

Compound Name3-[ethyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]-4-methylphenol
PubChem CID126824354
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name3-[ethyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]-4-methylphenol
SMILESCCN(Cc1nnc(C)s1)c1cc(O)ccc1C
InChIInChI=1S/C13H17N3OS/c1-4-16(8-13-15-14-10(3)18-13)12-7-11(17)6-5-9(12)2/h5-7,17H,4,8H2,1-3H3
InChIKeyXXTDVBUVXBCUHT-UHFFFAOYSA-N
XLogP2.89
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]-4-methylphenol?
The IUPAC name of 3-[ethyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]-4-methylphenol (CID 126824354) is 3-[ethyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]-4-methylphenol.
What is the SMILES notation for 3-[ethyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]-4-methylphenol?
The canonical SMILES for 3-[ethyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]-4-methylphenol is CCN(Cc1nnc(C)s1)c1cc(O)ccc1C.
What is the InChIKey of 3-[ethyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]-4-methylphenol?
The InChIKey is XXTDVBUVXBCUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-4-16(8-13-15-14-10(3)18-13)12-7-11(17)6-5-9(12)2/h5-7,17H,4,8H2,1-3H3.
What are the key properties of 3-[ethyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]-4-methylphenol?
3-[ethyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]-4-methylphenol has a molecular weight of 263.37 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]-4-methylphenol is sourced from PubChem (CID 126824354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).