N-[(4-ethylthiadiazol-5-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]propan-1-amine

C16H22FN3S — CID 106883915

IUPACN-[(4-ethylthiadiazol-5-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1snnc1CC)c1c(C)cc(C)cc1F
InChIInChI=1S/C16H22FN3S/c1-5-7-18-15(16-13(6-2)19-20-21-16)14-11(4)8-10(3)9-12(14)17/h8-9,15,18H,5-7H2,1-4H3
InChIKeyXQSRKPAMLTWHAQ-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.95
Rot. Bonds6

About N-[(4-ethylthiadiazol-5-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]propan-1-amine

N-[(4-ethylthiadiazol-5-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]propan-1-amine (PubChem CID 106883915) has the molecular formula C16H22FN3S and a molecular weight of 307.44 g/mol. Its IUPAC name is N-[(4-ethylthiadiazol-5-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-ethylthiadiazol-5-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]propan-1-amine
PubChem CID106883915
Molecular FormulaC16H22FN3S
Molecular Weight307.44 g/mol
Exact Mass307.15
IUPAC NameN-[(4-ethylthiadiazol-5-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1snnc1CC)c1c(C)cc(C)cc1F
InChIInChI=1S/C16H22FN3S/c1-5-7-18-15(16-13(6-2)19-20-21-16)14-11(4)8-10(3)9-12(14)17/h8-9,15,18H,5-7H2,1-4H3
InChIKeyXQSRKPAMLTWHAQ-UHFFFAOYSA-N
XLogP3.95
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylthiadiazol-5-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-ethylthiadiazol-5-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]propan-1-amine (CID 106883915) is N-[(4-ethylthiadiazol-5-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-ethylthiadiazol-5-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-ethylthiadiazol-5-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]propan-1-amine is CCCNC(c1snnc1CC)c1c(C)cc(C)cc1F.
What is the InChIKey of N-[(4-ethylthiadiazol-5-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]propan-1-amine?
The InChIKey is XQSRKPAMLTWHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3S/c1-5-7-18-15(16-13(6-2)19-20-21-16)14-11(4)8-10(3)9-12(14)17/h8-9,15,18H,5-7H2,1-4H3.
What are the key properties of N-[(4-ethylthiadiazol-5-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]propan-1-amine?
N-[(4-ethylthiadiazol-5-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]propan-1-amine has a molecular weight of 307.44 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylthiadiazol-5-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 106883915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).