[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanamine

C12H15N3OS — CID 95459878

IUPAC[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanamine
SMILESCOc1cccc(CCc2nnc(CN)s2)c1
InChIInChI=1S/C12H15N3OS/c1-16-10-4-2-3-9(7-10)5-6-11-14-15-12(8-13)17-11/h2-4,7H,5-6,8,13H2,1H3
InChIKeyFVMUIHBROPPUAL-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.79
Rot. Bonds5

About [5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanamine

[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanamine (PubChem CID 95459878) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is [5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanamine
PubChem CID95459878
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanamine
SMILESCOc1cccc(CCc2nnc(CN)s2)c1
InChIInChI=1S/C12H15N3OS/c1-16-10-4-2-3-9(7-10)5-6-11-14-15-12(8-13)17-11/h2-4,7H,5-6,8,13H2,1H3
InChIKeyFVMUIHBROPPUAL-UHFFFAOYSA-N
XLogP1.79
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]ethanamine
CID 95469549
5-[(3-methoxyphenyl)methoxymethyl]-1,3,4-thiadiazol-2-amine
CID 80608923
2-(3-methoxyphenyl)ethanamine;tetrabromoplumbane
CID 175411262
1-methoxy-3-propylbenzene
CID 14270128
5-[(3-methoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 13272863
5-[2-[[(2S)-1-(3-methoxyphenyl)propan-2-yl]amino]ethyl]-1,3,4-thiadiazol-2-amine
CID 95125784
3-(3-methoxyphenyl)-N-[5-[4-[5-[3-(3-methoxyphenyl)propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 90165530
[5-[2-(3-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 96662789
[5-[(3-methoxyphenyl)methoxymethyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614106
[4-tert-butyl-2-[(3-methoxyphenyl)methyl]-1,3-thiazol-5-yl]methanamine
CID 114360980
1-methoxy-3-[2-[3-[4-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 172870937
4,6-bis[2-(3-methoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870856

Frequently Asked Questions

What is the IUPAC name of [5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanamine?
The IUPAC name of [5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanamine (CID 95459878) is [5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanamine.
What is the SMILES notation for [5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanamine?
The canonical SMILES for [5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanamine is COc1cccc(CCc2nnc(CN)s2)c1.
What is the InChIKey of [5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanamine?
The InChIKey is FVMUIHBROPPUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-16-10-4-2-3-9(7-10)5-6-11-14-15-12(8-13)17-11/h2-4,7H,5-6,8,13H2,1H3.
What are the key properties of [5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanamine?
[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanamine has a molecular weight of 249.34 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanamine is sourced from PubChem (CID 95459878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).