4-(1,3-dihydroisoindol-2-ylmethyl)-N-ethylthiadiazol-5-amine

C13H16N4S — CID 62231992

IUPAC4-(1,3-dihydroisoindol-2-ylmethyl)-N-ethylthiadiazol-5-amine
SMILESCCNc1snnc1CN1Cc2ccccc2C1
InChIInChI=1S/C13H16N4S/c1-2-14-13-12(15-16-18-13)9-17-7-10-5-3-4-6-11(10)8-17/h3-6,14H,2,7-9H2,1H3
InChIKeyZRKFBAYJQLKVTF-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.49
Rot. Bonds4

About 4-(1,3-dihydroisoindol-2-ylmethyl)-N-ethylthiadiazol-5-amine

4-(1,3-dihydroisoindol-2-ylmethyl)-N-ethylthiadiazol-5-amine (PubChem CID 62231992) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-ylmethyl)-N-ethylthiadiazol-5-amine.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-ylmethyl)-N-ethylthiadiazol-5-amine
PubChem CID62231992
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name4-(1,3-dihydroisoindol-2-ylmethyl)-N-ethylthiadiazol-5-amine
SMILESCCNc1snnc1CN1Cc2ccccc2C1
InChIInChI=1S/C13H16N4S/c1-2-14-13-12(15-16-18-13)9-17-7-10-5-3-4-6-11(10)8-17/h3-6,14H,2,7-9H2,1H3
InChIKeyZRKFBAYJQLKVTF-UHFFFAOYSA-N
XLogP2.49
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroisoindol-2-ylmethyl)-N-ethylthiadiazol-5-amine?
The IUPAC name of 4-(1,3-dihydroisoindol-2-ylmethyl)-N-ethylthiadiazol-5-amine (CID 62231992) is 4-(1,3-dihydroisoindol-2-ylmethyl)-N-ethylthiadiazol-5-amine.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-ylmethyl)-N-ethylthiadiazol-5-amine?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-ylmethyl)-N-ethylthiadiazol-5-amine is CCNc1snnc1CN1Cc2ccccc2C1.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-ylmethyl)-N-ethylthiadiazol-5-amine?
The InChIKey is ZRKFBAYJQLKVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-2-14-13-12(15-16-18-13)9-17-7-10-5-3-4-6-11(10)8-17/h3-6,14H,2,7-9H2,1H3.
What are the key properties of 4-(1,3-dihydroisoindol-2-ylmethyl)-N-ethylthiadiazol-5-amine?
4-(1,3-dihydroisoindol-2-ylmethyl)-N-ethylthiadiazol-5-amine has a molecular weight of 260.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroisoindol-2-ylmethyl)-N-ethylthiadiazol-5-amine is sourced from PubChem (CID 62231992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).