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

C19H19ClN2OS — CID 46369535

IUPAC10-(4-chlorophenyl)-4-ethyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCCc1ccc2c(c1)C1CC(C)(O2)N(c2ccc(Cl)cc2)C(=S)N1
InChIInChI=1S/C19H19ClN2OS/c1-3-12-4-9-17-15(10-12)16-11-19(2,23-17)22(18(24)21-16)14-7-5-13(20)6-8-14/h4-10,16H,3,11H2,1-2H3,(H,21,24)
InChIKeyJRIKIBAGPCSJAK-UHFFFAOYSA-N
MW358.89 g/mol
LogP4.84
Rot. Bonds2

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

10-(4-chlorophenyl)-4-ethyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 46369535) has the molecular formula C19H19ClN2OS and a molecular weight of 358.89 g/mol. Its IUPAC name is 10-(4-chlorophenyl)-4-ethyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name10-(4-chlorophenyl)-4-ethyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID46369535
Molecular FormulaC19H19ClN2OS
Molecular Weight358.89 g/mol
Exact Mass358.09
IUPAC Name10-(4-chlorophenyl)-4-ethyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCCc1ccc2c(c1)C1CC(C)(O2)N(c2ccc(Cl)cc2)C(=S)N1
InChIInChI=1S/C19H19ClN2OS/c1-3-12-4-9-17-15(10-12)16-11-19(2,23-17)22(18(24)21-16)14-7-5-13(20)6-8-14/h4-10,16H,3,11H2,1-2H3,(H,21,24)
InChIKeyJRIKIBAGPCSJAK-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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Related Compounds

N-(4-chlorophenyl)-2,8-dimethyl-4-thioxo-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-11-carboxamide
CID 5075128
8-chloro-3-(4-chlorophenyl)-N,N,2-trimethyl-4-thioxo-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-11-carboxamide
CID 5092583
8-chloro-N,N,2-trimethyl-3-(3-methylphenyl)-4-thioxo-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-11-carboxamide
CID 5092586
8-chloro-N,N,2-trimethyl-3-(4-methylphenyl)-4-thioxo-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-11-carboxamide
CID 5092708
1-(6-Chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-chlorophenyl)thiourea
CID 11531028
1-(3-Chlorophenyl)-3-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 11559637
1-(4-Chlorophenyl)-3-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 11696269
1-(6-Chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-methoxyphenyl)thiourea
CID 44577419
4-Chloro-10-(2,5-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 3598319
4-Chloro-10-(4-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 4125610
4-Chloro-10-(3-fluoro-4-methylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 4621864
8-chloro-3-(3,4-difluorophenyl)-2-methyl-5,6-dihydro-2H-2,6-methanobenzo[g][1,3,5]oxadiazocin-4(3H)-one
CID 18579288

Frequently Asked Questions

What is the IUPAC name of 10-(4-chlorophenyl)-4-ethyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of 10-(4-chlorophenyl)-4-ethyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 46369535) is 10-(4-chlorophenyl)-4-ethyl-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 10-(4-chlorophenyl)-4-ethyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for 10-(4-chlorophenyl)-4-ethyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is CCc1ccc2c(c1)C1CC(C)(O2)N(c2ccc(Cl)cc2)C(=S)N1.
What is the InChIKey of 10-(4-chlorophenyl)-4-ethyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is JRIKIBAGPCSJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2OS/c1-3-12-4-9-17-15(10-12)16-11-19(2,23-17)22(18(24)21-16)14-7-5-13(20)6-8-14/h4-10,16H,3,11H2,1-2H3,(H,21,24).
What are the key properties of 10-(4-chlorophenyl)-4-ethyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
10-(4-chlorophenyl)-4-ethyl-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 10-(4-chlorophenyl)-4-ethyl-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 46369535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).