1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine

C11H13FN4S — CID 69010693

IUPAC1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine
SMILESNCC(N)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C11H13FN4S/c12-8-3-1-7(2-4-8)5-10-15-11(17-16-10)9(14)6-13/h1-4,9H,5-6,13-14H2
InChIKeyNEHVQLMELAAODJ-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.23
Rot. Bonds4

About 1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine

1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine (PubChem CID 69010693) has the molecular formula C11H13FN4S and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine
PubChem CID69010693
Molecular FormulaC11H13FN4S
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC Name1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine
SMILESNCC(N)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C11H13FN4S/c12-8-3-1-7(2-4-8)5-10-15-11(17-16-10)9(14)6-13/h1-4,9H,5-6,13-14H2
InChIKeyNEHVQLMELAAODJ-UHFFFAOYSA-N
XLogP1.23
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine?
The IUPAC name of 1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine (CID 69010693) is 1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine.
What is the SMILES notation for 1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine?
The canonical SMILES for 1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine is NCC(N)c1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of 1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine?
The InChIKey is NEHVQLMELAAODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4S/c12-8-3-1-7(2-4-8)5-10-15-11(17-16-10)9(14)6-13/h1-4,9H,5-6,13-14H2.
What are the key properties of 1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine?
1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine has a molecular weight of 252.32 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine is sourced from PubChem (CID 69010693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).