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

C12H15N3O2S — CID 107647752

IUPAC2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-methoxyphenol
SMILESCCc1nnc(NCc2cc(OC)ccc2O)s1
InChIInChI=1S/C12H15N3O2S/c1-3-11-14-15-12(18-11)13-7-8-6-9(17-2)4-5-10(8)16/h4-6,16H,3,7H2,1-2H3,(H,13,15)
InChIKeyXBMVYVZKXFWXPH-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.43
Rot. Bonds5

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

2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-methoxyphenol (PubChem CID 107647752) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-methoxyphenol
PubChem CID107647752
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-methoxyphenol
SMILESCCc1nnc(NCc2cc(OC)ccc2O)s1
InChIInChI=1S/C12H15N3O2S/c1-3-11-14-15-12(18-11)13-7-8-6-9(17-2)4-5-10(8)16/h4-6,16H,3,7H2,1-2H3,(H,13,15)
InChIKeyXBMVYVZKXFWXPH-UHFFFAOYSA-N
XLogP2.43
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-N-[(2,4,5-trimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 103865684
N-[(2,5-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 103926054
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
CID 103865673
2-chloro-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol
CID 107647925
2-ethoxy-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol
CID 107648041
2-[(2-ethylanilino)methyl]-4-methoxyphenol
CID 28617814
2-[(2-ethyl-6-methylanilino)methyl]-4-methoxyphenol
CID 60925001
5-ethyl-N-[(4-fluoro-2-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 103934002
4-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)methylamino]methyl]phenol
CID 54913363
4-methoxy-2-[(pentan-3-ylamino)methyl]phenol
CID 28611091
2-[(2,6-difluoroanilino)methyl]-4-methoxyphenol
CID 28974217
2,6-dichloro-4-[(2-hydroxy-5-methoxyphenyl)methylamino]phenol
CID 107678999

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-methoxyphenol?
The IUPAC name of 2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-methoxyphenol (CID 107647752) is 2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-methoxyphenol.
What is the SMILES notation for 2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-methoxyphenol?
The canonical SMILES for 2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-methoxyphenol is CCc1nnc(NCc2cc(OC)ccc2O)s1.
What is the InChIKey of 2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-methoxyphenol?
The InChIKey is XBMVYVZKXFWXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-3-11-14-15-12(18-11)13-7-8-6-9(17-2)4-5-10(8)16/h4-6,16H,3,7H2,1-2H3,(H,13,15).
What are the key properties of 2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-methoxyphenol?
2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-methoxyphenol has a molecular weight of 265.34 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]-4-methoxyphenol is sourced from PubChem (CID 107647752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).