4-chloro-10-(3-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

C19H19ClN2OS — CID 46287646

IUPAC4-chloro-10-(3-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCCc1cccc(N2C(=S)NC3CC2(C)Oc2ccc(Cl)cc23)c1
InChIInChI=1S/C19H19ClN2OS/c1-3-12-5-4-6-14(9-12)22-18(24)21-16-11-19(22,2)23-17-8-7-13(20)10-15(16)17/h4-10,16H,3,11H2,1-2H3,(H,21,24)
InChIKeyJBWKAGRMOIWYGN-UHFFFAOYSA-N
MW358.89 g/mol
LogP4.84
Rot. Bonds2

About 4-chloro-10-(3-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

4-chloro-10-(3-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 46287646) has the molecular formula C19H19ClN2OS and a molecular weight of 358.89 g/mol. Its IUPAC name is 4-chloro-10-(3-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name4-chloro-10-(3-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID46287646
Molecular FormulaC19H19ClN2OS
Molecular Weight358.89 g/mol
Exact Mass358.09
IUPAC Name4-chloro-10-(3-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCCc1cccc(N2C(=S)NC3CC2(C)Oc2ccc(Cl)cc23)c1
InChIInChI=1S/C19H19ClN2OS/c1-3-12-5-4-6-14(9-12)22-18(24)21-16-11-19(22,2)23-17-8-7-13(20)10-15(16)17/h4-10,16H,3,11H2,1-2H3,(H,21,24)
InChIKeyJBWKAGRMOIWYGN-UHFFFAOYSA-N
XLogP4.84
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-10-(3-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of 4-chloro-10-(3-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 46287646) is 4-chloro-10-(3-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.
What is the SMILES notation for 4-chloro-10-(3-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for 4-chloro-10-(3-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is CCc1cccc(N2C(=S)NC3CC2(C)Oc2ccc(Cl)cc23)c1.
What is the InChIKey of 4-chloro-10-(3-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is JBWKAGRMOIWYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2OS/c1-3-12-5-4-6-14(9-12)22-18(24)21-16-11-19(22,2)23-17-8-7-13(20)10-15(16)17/h4-10,16H,3,11H2,1-2H3,(H,21,24).
What are the key properties of 4-chloro-10-(3-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
4-chloro-10-(3-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 358.89 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-10-(3-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 46287646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).