5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine

C12H15N3O2S — CID 6486677

IUPAC5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(CCc2nnc(N)s2)cc1OC
InChIInChI=1S/C12H15N3O2S/c1-16-9-5-3-8(7-10(9)17-2)4-6-11-14-15-12(13)18-11/h3,5,7H,4,6H2,1-2H3,(H2,13,15)
InChIKeyIEPOHUODXGSYHU-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.92
Rot. Bonds5

About 5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine

5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 6486677) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID6486677
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(CCc2nnc(N)s2)cc1OC
InChIInChI=1S/C12H15N3O2S/c1-16-9-5-3-8(7-10(9)17-2)4-6-11-14-15-12(13)18-11/h3,5,7H,4,6H2,1-2H3,(H2,13,15)
InChIKeyIEPOHUODXGSYHU-UHFFFAOYSA-N
XLogP1.92
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-Methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 692882
5-[(4-Methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 800231
1,3,4-Thiadiazol-2-amine, 5-(3,4,5-trimethoxyphenyl)-
CID 214275
N-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl}methanesulfonamide
CID 6461687
methyl [(2Z)-5-(4-methoxybenzyl)-1,3,4-thiadiazol-2(3H)-ylidene]carbamate
CID 666511
5-(3-Methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 819785
5-(2,3-Dimethoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 4366058
5-(2-(2,3-Dimethylphenoxy)ethyl)-1,3,4-thiadiazol-2-amine
CID 654989
N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 1091318
N-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide
CID 2928745
5-[2-(2-Methoxy-phenyl)-ethyl]-[1,3,4]thiadiazol-2-ylamine
CID 6486679
5-[2-(3-Methoxy-phenyl)-ethyl]-[1,3,4]thiadiazol-2-ylamine
CID 6486680

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine (CID 6486677) is 5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine is COc1ccc(CCc2nnc(N)s2)cc1OC.
What is the InChIKey of 5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is IEPOHUODXGSYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-16-9-5-3-8(7-10(9)17-2)4-6-11-14-15-12(13)18-11/h3,5,7H,4,6H2,1-2H3,(H2,13,15).
What are the key properties of 5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine?
5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 265.34 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 6486677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).