(1E)-1-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ylidene)propan-1-amine

C16H17NS — CID 67167052

IUPAC(1E)-1-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ylidene)propan-1-amine
SMILESCC/C(N)=C1/c2ccccc2CCc2ccsc21
InChIInChI=1S/C16H17NS/c1-2-14(17)15-13-6-4-3-5-11(13)7-8-12-9-10-18-16(12)15/h3-6,9-10H,2,7-8,17H2,1H3/b15-14+
InChIKeyAYIZKHNIZDUZSD-CCEZHUSRSA-N
MW255.39 g/mol
LogP3.97
Rot. Bonds1

About (1E)-1-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ylidene)propan-1-amine

(1E)-1-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ylidene)propan-1-amine (PubChem CID 67167052) has the molecular formula C16H17NS and a molecular weight of 255.39 g/mol. Its IUPAC name is (1E)-1-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ylidene)propan-1-amine.

Molecular Properties

Compound Name(1E)-1-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ylidene)propan-1-amine
PubChem CID67167052
Molecular FormulaC16H17NS
Molecular Weight255.39 g/mol
Exact Mass255.11
IUPAC Name(1E)-1-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ylidene)propan-1-amine
SMILESCC/C(N)=C1/c2ccccc2CCc2ccsc21
InChIInChI=1S/C16H17NS/c1-2-14(17)15-13-6-4-3-5-11(13)7-8-12-9-10-18-16(12)15/h3-6,9-10H,2,7-8,17H2,1H3/b15-14+
InChIKeyAYIZKHNIZDUZSD-CCEZHUSRSA-N
XLogP3.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ylidene)propan-1-amine?
The IUPAC name of (1E)-1-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ylidene)propan-1-amine (CID 67167052) is (1E)-1-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ylidene)propan-1-amine.
What is the SMILES notation for (1E)-1-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ylidene)propan-1-amine?
The canonical SMILES for (1E)-1-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ylidene)propan-1-amine is CC/C(N)=C1/c2ccccc2CCc2ccsc21.
What is the InChIKey of (1E)-1-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ylidene)propan-1-amine?
The InChIKey is AYIZKHNIZDUZSD-CCEZHUSRSA-N. The full InChI is InChI=1S/C16H17NS/c1-2-14(17)15-13-6-4-3-5-11(13)7-8-12-9-10-18-16(12)15/h3-6,9-10H,2,7-8,17H2,1H3/b15-14+.
What are the key properties of (1E)-1-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ylidene)propan-1-amine?
(1E)-1-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ylidene)propan-1-amine has a molecular weight of 255.39 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ylidene)propan-1-amine is sourced from PubChem (CID 67167052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).