N-[(2,5-dimethylphenyl)-(thiadiazol-4-yl)methyl]ethanamine

C13H17N3S — CID 105120379

IUPACN-[(2,5-dimethylphenyl)-(thiadiazol-4-yl)methyl]ethanamine
SMILESCCNC(c1csnn1)c1cc(C)ccc1C
InChIInChI=1S/C13H17N3S/c1-4-14-13(12-8-17-16-15-12)11-7-9(2)5-6-10(11)3/h5-8,13-14H,4H2,1-3H3
InChIKeyPXSMODYDCKXJRT-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.85
Rot. Bonds4

About N-[(2,5-dimethylphenyl)-(thiadiazol-4-yl)methyl]ethanamine

N-[(2,5-dimethylphenyl)-(thiadiazol-4-yl)methyl]ethanamine (PubChem CID 105120379) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-[(2,5-dimethylphenyl)-(thiadiazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,5-dimethylphenyl)-(thiadiazol-4-yl)methyl]ethanamine
PubChem CID105120379
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-[(2,5-dimethylphenyl)-(thiadiazol-4-yl)methyl]ethanamine
SMILESCCNC(c1csnn1)c1cc(C)ccc1C
InChIInChI=1S/C13H17N3S/c1-4-14-13(12-8-17-16-15-12)11-7-9(2)5-6-10(11)3/h5-8,13-14H,4H2,1-3H3
InChIKeyPXSMODYDCKXJRT-UHFFFAOYSA-N
XLogP2.85
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylphenyl)-(thiadiazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(2,5-dimethylphenyl)-(thiadiazol-4-yl)methyl]ethanamine (CID 105120379) is N-[(2,5-dimethylphenyl)-(thiadiazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2,5-dimethylphenyl)-(thiadiazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(2,5-dimethylphenyl)-(thiadiazol-4-yl)methyl]ethanamine is CCNC(c1csnn1)c1cc(C)ccc1C.
What is the InChIKey of N-[(2,5-dimethylphenyl)-(thiadiazol-4-yl)methyl]ethanamine?
The InChIKey is PXSMODYDCKXJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-4-14-13(12-8-17-16-15-12)11-7-9(2)5-6-10(11)3/h5-8,13-14H,4H2,1-3H3.
What are the key properties of N-[(2,5-dimethylphenyl)-(thiadiazol-4-yl)methyl]ethanamine?
N-[(2,5-dimethylphenyl)-(thiadiazol-4-yl)methyl]ethanamine has a molecular weight of 247.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylphenyl)-(thiadiazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 105120379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).