N-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-amine

C14H19N3OS — CID 80607941

IUPACN-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(COc2ccc(C(C)C)c(C)c2)s1
InChIInChI=1S/C14H19N3OS/c1-9(2)12-6-5-11(7-10(12)3)18-8-13-16-17-14(15-4)19-13/h5-7,9H,8H2,1-4H3,(H,15,17)
InChIKeyGCKIJBGWGVFYDP-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.59
Rot. Bonds5

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

N-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 80607941) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is N-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID80607941
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC NameN-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(COc2ccc(C(C)C)c(C)c2)s1
InChIInChI=1S/C14H19N3OS/c1-9(2)12-6-5-11(7-10(12)3)18-8-13-16-17-14(15-4)19-13/h5-7,9H,8H2,1-4H3,(H,15,17)
InChIKeyGCKIJBGWGVFYDP-UHFFFAOYSA-N
XLogP3.59
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-chloro-3-fluorophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 82716920
N-methyl-4-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyridin-2-amine
CID 62463901
2-chloro-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,3-thiazole
CID 79764359
N-methyl-6-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyridin-2-amine
CID 79239350
5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 80607865
5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80610433
[5-[(4-ethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614512
1-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 1418502
5-[(3-methyl-4-propan-2-ylphenoxy)methyl]thiophene-2-carbohydrazide
CID 63576843
2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanenitrile
CID 43367430
2-methyl-N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]propan-2-amine
CID 2299544
1-(methylamino)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 43188013

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-amine (CID 80607941) is N-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-amine is CNc1nnc(COc2ccc(C(C)C)c(C)c2)s1.
What is the InChIKey of N-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is GCKIJBGWGVFYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-9(2)12-6-5-11(7-10(12)3)18-8-13-16-17-14(15-4)19-13/h5-7,9H,8H2,1-4H3,(H,15,17).
What are the key properties of N-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
N-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 277.39 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80607941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).