(1E,3E,8E,10Z,14E)-3,12-dimethyl-5,7-dimethylidene-6-thia-2-azabicyclo[7.7.0]hexadeca-1(16),3,8,10,14-pentaene

C18H21NS — CID 174134424

IUPAC(1E,3E,8E,10Z,14E)-3,12-dimethyl-5,7-dimethylidene-6-thia-2-azabicyclo[7.7.0]hexadeca-1(16),3,8,10,14-pentaene
SMILESC=C1/C=C(/C)N/C2=C/C=C/CC(C)/C=C/C2=C/C(=C)S1
InChIInChI=1S/C18H21NS/c1-13-7-5-6-8-18-17(10-9-13)12-16(4)20-15(3)11-14(2)19-18/h5-6,8-13,19H,3-4,7H2,1-2H3/b6-5+,10-9+,14-11-,17-12-,18-8+
InChIKeyVFUOXZOJRKZRBN-MJASVWFKSA-N
MW283.44 g/mol
LogP5.22
Rot. Bonds

About (1E,3E,8E,10Z,14E)-3,12-dimethyl-5,7-dimethylidene-6-thia-2-azabicyclo[7.7.0]hexadeca-1(16),3,8,10,14-pentaene

(1E,3E,8E,10Z,14E)-3,12-dimethyl-5,7-dimethylidene-6-thia-2-azabicyclo[7.7.0]hexadeca-1(16),3,8,10,14-pentaene (PubChem CID 174134424) has the molecular formula C18H21NS and a molecular weight of 283.44 g/mol. Its IUPAC name is (1E,3E,8E,10Z,14E)-3,12-dimethyl-5,7-dimethylidene-6-thia-2-azabicyclo[7.7.0]hexadeca-1(16),3,8,10,14-pentaene.

Molecular Properties

Compound Name(1E,3E,8E,10Z,14E)-3,12-dimethyl-5,7-dimethylidene-6-thia-2-azabicyclo[7.7.0]hexadeca-1(16),3,8,10,14-pentaene
PubChem CID174134424
Molecular FormulaC18H21NS
Molecular Weight283.44 g/mol
Exact Mass283.14
IUPAC Name(1E,3E,8E,10Z,14E)-3,12-dimethyl-5,7-dimethylidene-6-thia-2-azabicyclo[7.7.0]hexadeca-1(16),3,8,10,14-pentaene
SMILESC=C1/C=C(/C)N/C2=C/C=C/CC(C)/C=C/C2=C/C(=C)S1
InChIInChI=1S/C18H21NS/c1-13-7-5-6-8-18-17(10-9-13)12-16(4)20-15(3)11-14(2)19-18/h5-6,8-13,19H,3-4,7H2,1-2H3/b6-5+,10-9+,14-11-,17-12-,18-8+
InChIKeyVFUOXZOJRKZRBN-MJASVWFKSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.44
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1E,3E,8E,10Z,14E)-3,12-dimethyl-5,7-dimethylidene-6-thia-2-azabicyclo[7.7.0]hexadeca-1(16),3,8,10,14-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,3E,8E,10Z,14E)-3,12-dimethyl-5,7-dimethylidene-6-thia-2-azabicyclo[7.7.0]hexadeca-1(16),3,8,10,14-pentaene?
The IUPAC name of (1E,3E,8E,10Z,14E)-3,12-dimethyl-5,7-dimethylidene-6-thia-2-azabicyclo[7.7.0]hexadeca-1(16),3,8,10,14-pentaene (CID 174134424) is (1E,3E,8E,10Z,14E)-3,12-dimethyl-5,7-dimethylidene-6-thia-2-azabicyclo[7.7.0]hexadeca-1(16),3,8,10,14-pentaene.
What is the SMILES notation for (1E,3E,8E,10Z,14E)-3,12-dimethyl-5,7-dimethylidene-6-thia-2-azabicyclo[7.7.0]hexadeca-1(16),3,8,10,14-pentaene?
The canonical SMILES for (1E,3E,8E,10Z,14E)-3,12-dimethyl-5,7-dimethylidene-6-thia-2-azabicyclo[7.7.0]hexadeca-1(16),3,8,10,14-pentaene is C=C1/C=C(/C)N/C2=C/C=C/CC(C)/C=C/C2=C/C(=C)S1.
What is the InChIKey of (1E,3E,8E,10Z,14E)-3,12-dimethyl-5,7-dimethylidene-6-thia-2-azabicyclo[7.7.0]hexadeca-1(16),3,8,10,14-pentaene?
The InChIKey is VFUOXZOJRKZRBN-MJASVWFKSA-N. The full InChI is InChI=1S/C18H21NS/c1-13-7-5-6-8-18-17(10-9-13)12-16(4)20-15(3)11-14(2)19-18/h5-6,8-13,19H,3-4,7H2,1-2H3/b6-5+,10-9+,14-11-,17-12-,18-8+.
What are the key properties of (1E,3E,8E,10Z,14E)-3,12-dimethyl-5,7-dimethylidene-6-thia-2-azabicyclo[7.7.0]hexadeca-1(16),3,8,10,14-pentaene?
(1E,3E,8E,10Z,14E)-3,12-dimethyl-5,7-dimethylidene-6-thia-2-azabicyclo[7.7.0]hexadeca-1(16),3,8,10,14-pentaene has a molecular weight of 283.44 g/mol, XLogP of 5.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,8E,10Z,14E)-3,12-dimethyl-5,7-dimethylidene-6-thia-2-azabicyclo[7.7.0]hexadeca-1(16),3,8,10,14-pentaene is sourced from PubChem (CID 174134424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).