1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]prop-1-en-2-amine

C12H13N3OS — CID 71410981

IUPAC1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]prop-1-en-2-amine
SMILESCOc1ccc(-c2nsc(C=C(C)N)n2)cc1
InChIInChI=1S/C12H13N3OS/c1-8(13)7-11-14-12(15-17-11)9-3-5-10(16-2)6-4-9/h3-7H,13H2,1-2H3
InChIKeyHZHVMMMJWPVDCW-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.53
Rot. Bonds3

About 1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]prop-1-en-2-amine

1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]prop-1-en-2-amine (PubChem CID 71410981) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]prop-1-en-2-amine.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]prop-1-en-2-amine
PubChem CID71410981
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]prop-1-en-2-amine
SMILESCOc1ccc(-c2nsc(C=C(C)N)n2)cc1
InChIInChI=1S/C12H13N3OS/c1-8(13)7-11-14-12(15-17-11)9-3-5-10(16-2)6-4-9/h3-7H,13H2,1-2H3
InChIKeyHZHVMMMJWPVDCW-UHFFFAOYSA-N
XLogP2.53
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-chlorophenyl)-1,2,4-thiadiazol-5-yl]prop-1-en-2-amine
CID 71410979
2-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]phenol
CID 136593917
3-(4-methoxyphenyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65268591
2,4,6-tris[4-(4-methoxyphenyl)phenyl]-1,3,5-triazine
CID 20652062
3-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]phenol
CID 25139169
2-(4-methoxyphenyl)-4,6-diphenyl-1,3,5-triazine;prop-1-en-2-ol
CID 142176460
5-(4-methoxyphenyl)thiadiazole-4-carbaldehyde
CID 83910427
2,4,6-tris(4-methoxyphenyl)pyrimidine
CID 11784296
1-methoxy-4-[(E)-1-methylsulfanylprop-1-en-2-yl]benzene
CID 134934706
3-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]-1,2,4-thiadiazole-5-carboxamide
CID 54133730
(2R)-2-(3,5-dimethylphenoxy)-N-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]propanamide
CID 42414795
(2S)-2-(2-methoxyphenoxy)-N-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]propanamide
CID 42414813

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]prop-1-en-2-amine?
The IUPAC name of 1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]prop-1-en-2-amine (CID 71410981) is 1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]prop-1-en-2-amine.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]prop-1-en-2-amine?
The canonical SMILES for 1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]prop-1-en-2-amine is COc1ccc(-c2nsc(C=C(C)N)n2)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]prop-1-en-2-amine?
The InChIKey is HZHVMMMJWPVDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-8(13)7-11-14-12(15-17-11)9-3-5-10(16-2)6-4-9/h3-7H,13H2,1-2H3.
What are the key properties of 1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]prop-1-en-2-amine?
1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]prop-1-en-2-amine has a molecular weight of 247.32 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]prop-1-en-2-amine is sourced from PubChem (CID 71410981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).