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

C12H15N3O3S2 — CID 80614228

IUPACN-ethyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(COc2cccc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C12H15N3O3S2/c1-3-13-12-15-14-11(19-12)8-18-9-5-4-6-10(7-9)20(2,16)17/h4-7H,3,8H2,1-2H3,(H,13,15)
InChIKeyROYOUWNQBXXHKB-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.95
Rot. Bonds6

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

N-ethyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 80614228) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-ethyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-ethyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID80614228
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC NameN-ethyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(COc2cccc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C12H15N3O3S2/c1-3-13-12-15-14-11(19-12)8-18-9-5-4-6-10(7-9)20(2,16)17/h4-7H,3,8H2,1-2H3,(H,13,15)
InChIKeyROYOUWNQBXXHKB-UHFFFAOYSA-N
XLogP1.95
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-5-[(3-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 80608036
[5-[(3-ethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80613704
N-[[2-[(3-methylsulfonylphenoxy)methyl]furan-3-yl]methyl]ethanamine
CID 62484329
1-(fluoromethoxy)-3-methylsulfonylbenzene
CID 68604841
5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80601503
[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methoxy]phenyl]methanol
CID 80613528
N-methyl-1-[5-[(3-methylsulfonylphenoxy)methyl]furan-2-yl]methanamine
CID 62484331
methyl N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 2201221
N-ethyl-5-(phenylmethoxymethyl)-1,3,4-thiadiazol-2-amine
CID 80608751
N-methyl-1-[2-[(3-methylsulfonylphenoxy)methyl]phenyl]methanamine
CID 62486836
5-chloro-N-methyl-6-[(3-methylsulfonylphenoxy)methyl]pyridin-2-amine
CID 62885480
4-[(3-methylsulfonylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43806800

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-ethyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-thiadiazol-2-amine (CID 80614228) is N-ethyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-ethyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-ethyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-thiadiazol-2-amine is CCNc1nnc(COc2cccc(S(C)(=O)=O)c2)s1.
What is the InChIKey of N-ethyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is ROYOUWNQBXXHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-3-13-12-15-14-11(19-12)8-18-9-5-4-6-10(7-9)20(2,16)17/h4-7H,3,8H2,1-2H3,(H,13,15).
What are the key properties of N-ethyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
N-ethyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 313.40 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80614228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).