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

C14H15N3OS — CID 103933897

IUPAC5-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESC#CCOc1ccccc1CNc1nnc(CC)s1
InChIInChI=1S/C14H15N3OS/c1-3-9-18-12-8-6-5-7-11(12)10-15-14-17-16-13(4-2)19-14/h1,5-8H,4,9-10H2,2H3,(H,15,17)
InChIKeyNJFSOWYCTHEZGW-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.72
Rot. Bonds6

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

5-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 103933897) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 5-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID103933897
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name5-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESC#CCOc1ccccc1CNc1nnc(CC)s1
InChIInChI=1S/C14H15N3OS/c1-3-9-18-12-8-6-5-7-11(12)10-15-14-17-16-13(4-2)19-14/h1,5-8H,4,9-10H2,2H3,(H,15,17)
InChIKeyNJFSOWYCTHEZGW-UHFFFAOYSA-N
XLogP2.72
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-N-[(2-propan-2-yloxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 103933943
N-[[2-(difluoromethoxy)phenyl]methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
CID 103933926
N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 28610201
4-bromo-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28616119
N-[(2-prop-2-ynoxyphenyl)methyl]-1H-pyrazol-4-amine
CID 43539873
2-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propan-1-ol
CID 28725565
2-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine
CID 115616903
[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methoxy]phenyl]methanol
CID 80613528
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
CID 60960448
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
CID 47186046
5-ethyl-N-[(4-fluoro-2-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 103934002
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
CID 103865673

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine (CID 103933897) is 5-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine is C#CCOc1ccccc1CNc1nnc(CC)s1.
What is the InChIKey of 5-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is NJFSOWYCTHEZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-3-9-18-12-8-6-5-7-11(12)10-15-14-17-16-13(4-2)19-14/h1,5-8H,4,9-10H2,2H3,(H,15,17).
What are the key properties of 5-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine?
5-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 273.36 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 103933897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).