(3E)-N,N-dimethyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine

C18H21NS — CID 6436417

IUPAC(3E)-N,N-dimethyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine
SMILESCN(C)CC/C=C1\c2ccccc2CCc2sccc21
InChIInChI=1S/C18H21NS/c1-19(2)12-5-8-16-15-7-4-3-6-14(15)9-10-18-17(16)11-13-20-18/h3-4,6-8,11,13H,5,9-10,12H2,1-2H3/b16-8+
InChIKeyZDYPMKZEUSYJQI-LZYBPNLTSA-N
MW283.44 g/mol
LogP4.23
Rot. Bonds3

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

(3E)-N,N-dimethyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine (PubChem CID 6436417) has the molecular formula C18H21NS and a molecular weight of 283.44 g/mol. Its IUPAC name is (3E)-N,N-dimethyl-3-(6-thiatricyclo[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,N-dimethyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine
PubChem CID6436417
Molecular FormulaC18H21NS
Molecular Weight283.44 g/mol
Exact Mass283.14
IUPAC Name(3E)-N,N-dimethyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine
SMILESCN(C)CC/C=C1\c2ccccc2CCc2sccc21
InChIInChI=1S/C18H21NS/c1-19(2)12-5-8-16-15-7-4-3-6-14(15)9-10-18-17(16)11-13-20-18/h3-4,6-8,11,13H,5,9-10,12H2,1-2H3/b16-8+
InChIKeyZDYPMKZEUSYJQI-LZYBPNLTSA-N
XLogP4.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3E)-N,N-dimethyl-3-(6-thiatricyclo[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,N-dimethyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine (CID 6436417) is (3E)-N,N-dimethyl-3-(6-thiatricyclo[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,N-dimethyl-3-(6-thiatricyclo[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,N-dimethyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine is CN(C)CC/C=C1\c2ccccc2CCc2sccc21.
What is the InChIKey of (3E)-N,N-dimethyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine?
The InChIKey is ZDYPMKZEUSYJQI-LZYBPNLTSA-N. The full InChI is InChI=1S/C18H21NS/c1-19(2)12-5-8-16-15-7-4-3-6-14(15)9-10-18-17(16)11-13-20-18/h3-4,6-8,11,13H,5,9-10,12H2,1-2H3/b16-8+.
What are the key properties of (3E)-N,N-dimethyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine?
(3E)-N,N-dimethyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine has a molecular weight of 283.44 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N,N-dimethyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine is sourced from PubChem (CID 6436417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).