(8Z,9E)-3-(1,2-dimethylcyclopropyl)-8,9-di(ethylidene)-12-thia-10,14,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,11(15),13-hexaene

C21H21N3S — CID 155262101

IUPAC(8Z,9E)-3-(1,2-dimethylcyclopropyl)-8,9-di(ethylidene)-12-thia-10,14,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,11(15),13-hexaene
SMILESC/C=c1\c(=C/C)n2c(nc3ncsc32)c2c(C3(C)CC3C)cccc12
InChIInChI=1S/C21H21N3S/c1-5-13-14-8-7-9-15(21(4)10-12(21)3)17(14)19-23-18-20(25-11-22-18)24(19)16(13)6-2/h5-9,11-12H,10H2,1-4H3/b13-5-,16-6+
InChIKeyBQBNJIIXDBOKPE-BQIVVVFHSA-N
MW347.49 g/mol
LogP4.00
Rot. Bonds1

About (8Z,9E)-3-(1,2-dimethylcyclopropyl)-8,9-di(ethylidene)-12-thia-10,14,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,11(15),13-hexaene

(8Z,9E)-3-(1,2-dimethylcyclopropyl)-8,9-di(ethylidene)-12-thia-10,14,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,11(15),13-hexaene (PubChem CID 155262101) has the molecular formula C21H21N3S and a molecular weight of 347.49 g/mol. Its IUPAC name is (8Z,9E)-3-(1,2-dimethylcyclopropyl)-8,9-di(ethylidene)-12-thia-10,14,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,11(15),13-hexaene.

Molecular Properties

Compound Name(8Z,9E)-3-(1,2-dimethylcyclopropyl)-8,9-di(ethylidene)-12-thia-10,14,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,11(15),13-hexaene
PubChem CID155262101
Molecular FormulaC21H21N3S
Molecular Weight347.49 g/mol
Exact Mass347.15
IUPAC Name(8Z,9E)-3-(1,2-dimethylcyclopropyl)-8,9-di(ethylidene)-12-thia-10,14,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,11(15),13-hexaene
SMILESC/C=c1\c(=C/C)n2c(nc3ncsc32)c2c(C3(C)CC3C)cccc12
InChIInChI=1S/C21H21N3S/c1-5-13-14-8-7-9-15(21(4)10-12(21)3)17(14)19-23-18-20(25-11-22-18)24(19)16(13)6-2/h5-9,11-12H,10H2,1-4H3/b13-5-,16-6+
InChIKeyBQBNJIIXDBOKPE-BQIVVVFHSA-N
XLogP4.00
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8Z,9E)-3-(1,2-dimethylcyclopropyl)-8,9-di(ethylidene)-12-thia-10,14,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,11(15),13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8Z,9E)-3-(1,2-dimethylcyclopropyl)-8,9-di(ethylidene)-12-thia-10,14,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,11(15),13-hexaene?
The IUPAC name of (8Z,9E)-3-(1,2-dimethylcyclopropyl)-8,9-di(ethylidene)-12-thia-10,14,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,11(15),13-hexaene (CID 155262101) is (8Z,9E)-3-(1,2-dimethylcyclopropyl)-8,9-di(ethylidene)-12-thia-10,14,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,11(15),13-hexaene.
What is the SMILES notation for (8Z,9E)-3-(1,2-dimethylcyclopropyl)-8,9-di(ethylidene)-12-thia-10,14,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,11(15),13-hexaene?
The canonical SMILES for (8Z,9E)-3-(1,2-dimethylcyclopropyl)-8,9-di(ethylidene)-12-thia-10,14,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,11(15),13-hexaene is C/C=c1\c(=C/C)n2c(nc3ncsc32)c2c(C3(C)CC3C)cccc12.
What is the InChIKey of (8Z,9E)-3-(1,2-dimethylcyclopropyl)-8,9-di(ethylidene)-12-thia-10,14,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,11(15),13-hexaene?
The InChIKey is BQBNJIIXDBOKPE-BQIVVVFHSA-N. The full InChI is InChI=1S/C21H21N3S/c1-5-13-14-8-7-9-15(21(4)10-12(21)3)17(14)19-23-18-20(25-11-22-18)24(19)16(13)6-2/h5-9,11-12H,10H2,1-4H3/b13-5-,16-6+.
What are the key properties of (8Z,9E)-3-(1,2-dimethylcyclopropyl)-8,9-di(ethylidene)-12-thia-10,14,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,11(15),13-hexaene?
(8Z,9E)-3-(1,2-dimethylcyclopropyl)-8,9-di(ethylidene)-12-thia-10,14,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,11(15),13-hexaene has a molecular weight of 347.49 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z,9E)-3-(1,2-dimethylcyclopropyl)-8,9-di(ethylidene)-12-thia-10,14,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,11(15),13-hexaene is sourced from PubChem (CID 155262101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).