(3E)-N-methyl-3-(5-methyl-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine

C17H20N2S — CID 6435608

IUPAC(3E)-N-methyl-3-(5-methyl-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine
SMILESCNCC/C=C1\c2ccccc2CCc2sc(C)nc21
InChIInChI=1S/C17H20N2S/c1-12-19-17-15(8-5-11-18-2)14-7-4-3-6-13(14)9-10-16(17)20-12/h3-4,6-8,18H,5,9-11H2,1-2H3/b15-8+
InChIKeyACADDVKGQNBRTF-OVCLIPMQSA-N
MW284.43 g/mol
LogP3.59
Rot. Bonds3

About (3E)-N-methyl-3-(5-methyl-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine

(3E)-N-methyl-3-(5-methyl-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine (PubChem CID 6435608) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is (3E)-N-methyl-3-(5-methyl-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine.

Molecular Properties

Compound Name(3E)-N-methyl-3-(5-methyl-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine
PubChem CID6435608
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name(3E)-N-methyl-3-(5-methyl-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine
SMILESCNCC/C=C1\c2ccccc2CCc2sc(C)nc21
InChIInChI=1S/C17H20N2S/c1-12-19-17-15(8-5-11-18-2)14-7-4-3-6-13(14)9-10-16(17)20-12/h3-4,6-8,18H,5,9-11H2,1-2H3/b15-8+
InChIKeyACADDVKGQNBRTF-OVCLIPMQSA-N
XLogP3.59
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-methyl-3-(5-methyl-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine?
The IUPAC name of (3E)-N-methyl-3-(5-methyl-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine (CID 6435608) is (3E)-N-methyl-3-(5-methyl-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine.
What is the SMILES notation for (3E)-N-methyl-3-(5-methyl-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine?
The canonical SMILES for (3E)-N-methyl-3-(5-methyl-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine is CNCC/C=C1\c2ccccc2CCc2sc(C)nc21.
What is the InChIKey of (3E)-N-methyl-3-(5-methyl-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine?
The InChIKey is ACADDVKGQNBRTF-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H20N2S/c1-12-19-17-15(8-5-11-18-2)14-7-4-3-6-13(14)9-10-16(17)20-12/h3-4,6-8,18H,5,9-11H2,1-2H3/b15-8+.
What are the key properties of (3E)-N-methyl-3-(5-methyl-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine?
(3E)-N-methyl-3-(5-methyl-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine has a molecular weight of 284.43 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-methyl-3-(5-methyl-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine is sourced from PubChem (CID 6435608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).