5-methyl-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)-1,3,4-thiadiazol-2-amine

C16H19N3S — CID 107648445

IUPAC5-methyl-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(NC2C3CCC2Cc2ccccc2C3)s1
InChIInChI=1S/C16H19N3S/c1-10-18-19-16(20-10)17-15-13-6-7-14(15)9-12-5-3-2-4-11(12)8-13/h2-5,13-15H,6-9H2,1H3,(H,17,19)
InChIKeyWHOZMCDJPVJYCF-UHFFFAOYSA-N
MW285.42 g/mol
LogP3.45
Rot. Bonds2

About 5-methyl-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)-1,3,4-thiadiazol-2-amine

5-methyl-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)-1,3,4-thiadiazol-2-amine (PubChem CID 107648445) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 5-methyl-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-methyl-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)-1,3,4-thiadiazol-2-amine
PubChem CID107648445
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name5-methyl-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(NC2C3CCC2Cc2ccccc2C3)s1
InChIInChI=1S/C16H19N3S/c1-10-18-19-16(20-10)17-15-13-6-7-14(15)9-12-5-3-2-4-11(12)8-13/h2-5,13-15H,6-9H2,1H3,(H,17,19)
InChIKeyWHOZMCDJPVJYCF-UHFFFAOYSA-N
XLogP3.45
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-methyl-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)-1,3,4-thiadiazol-2-amine (CID 107648445) is 5-methyl-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-methyl-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-methyl-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)-1,3,4-thiadiazol-2-amine is Cc1nnc(NC2C3CCC2Cc2ccccc2C3)s1.
What is the InChIKey of 5-methyl-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is WHOZMCDJPVJYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-10-18-19-16(20-10)17-15-13-6-7-14(15)9-12-5-3-2-4-11(12)8-13/h2-5,13-15H,6-9H2,1H3,(H,17,19).
What are the key properties of 5-methyl-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)-1,3,4-thiadiazol-2-amine?
5-methyl-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 285.42 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107648445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).