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

C13H17N3O2S — CID 64982753

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(C(C)Nc2nnc(C)s2)cc1OC
InChIInChI=1S/C13H17N3O2S/c1-8(14-13-16-15-9(2)19-13)10-5-6-11(17-3)12(7-10)18-4/h5-8H,1-4H3,(H,14,16)
InChIKeyUKRYMYFKDBSKRU-UHFFFAOYSA-N
MW279.37 g/mol
LogP3.04
Rot. Bonds5

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

N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 64982753) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
PubChem CID64982753
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(C(C)Nc2nnc(C)s2)cc1OC
InChIInChI=1S/C13H17N3O2S/c1-8(14-13-16-15-9(2)19-13)10-5-6-11(17-3)12(7-10)18-4/h5-8H,1-4H3,(H,14,16)
InChIKeyUKRYMYFKDBSKRU-UHFFFAOYSA-N
XLogP3.04
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 103688141
5-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 113240474
N-[1-(3,5-difluorophenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 107648217
N-[1-(4-fluorophenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 64982704
N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 107648355
N-[1-(3-chlorophenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 64982748
N-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline
CID 46021712
2-methoxy-4-[1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenol
CID 106260758
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-methylpyridin-2-amine
CID 171697744
3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline
CID 43104722
N-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]phenyl]acetamide
CID 65209214
[4-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]phenyl]urea
CID 107648295

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine (CID 64982753) is N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine is COc1ccc(C(C)Nc2nnc(C)s2)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is UKRYMYFKDBSKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-8(14-13-16-15-9(2)19-13)10-5-6-11(17-3)12(7-10)18-4/h5-8H,1-4H3,(H,14,16).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine?
N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 279.37 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 64982753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).