12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;deuterium monohydride;N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;1,1-diphenyl-N-(2-piperazin-1-ylethyl)methanimine;1,1-diphenyl-N-[2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethyl]methanimine;2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;hydrochloride

C88H108Cl2N20S4 — CID 157494485

About 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;deuterium monohydride;N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;1,1-diphenyl-N-(2-piperazin-1-ylethyl)methanimine;1,1-diphenyl-N-[2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethyl]methanimine;2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;hydrochloride

12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;deuterium monohydride;N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;1,1-diphenyl-N-(2-piperazin-1-ylethyl)methanimine;1,1-diphenyl-N-[2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethyl]methanimine;2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;hydrochloride (PubChem CID 157494485) has the molecular formula C88H108Cl2N20S4 and a molecular weight of 1646.15 g/mol. Its IUPAC name is 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;deuterium monohydride;N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;1,1-diphenyl-N-(2-piperazin-1-ylethyl)methanimine;1,1-diphenyl-N-[2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethyl]methanimine;2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;hydrochloride.

Molecular Properties

• Compound Name: 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;deuterium monohydride;N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;1,1-diphenyl-N-(2-piperazin-1-ylethyl)methanimine;1,1-diphenyl-N-[2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethyl]methanimine;2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;hydrochloride
• PubChem CID: 157494485
• Molecular Formula: C88H108Cl2N20S4
• Molecular Weight: 1646.15 g/mol
• Exact Mass: 1643.74
• IUPAC Name: 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;deuterium monohydride;N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;1,1-diphenyl-N-(2-piperazin-1-ylethyl)methanimine;1,1-diphenyl-N-[2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethyl]methanimine;2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;hydrochloride
• SMILES: CN(C)CCN1CCN(c2ncnc3sc4c(c23)CCC4)CC1.Cl.Clc1ncnc2sc3c(c12)CCC3.NCCN1CCN(c2ncnc3sc4c(c23)CCC4)CC1.[H][2H].c1ccc(C(=NCCN2CCN(c3ncnc4sc5c(c34)CCC5)CC2)c2ccccc2)cc1.c1ccc(C(=NCCN2CCNCC2)c2ccccc2)cc1
• InChI: InChI=1S/C28H29N5S.C19H23N3.C17H25N5S.C15H21N5S.C9H7ClN2S.ClH.H2/c1-3-8-21(9-4-1)26(22-10-5-2-6-11-22)29-14-15-32-16-18-33(19-17-32)27-25-23-12-7-13-24(23)34-28(25)31-20-30-27;1-3-7-17(8-4-1)19(18-9-5-2-6-10-18)21-13-16-22-14-11-20-12-15-22;1-20(2)6-7-21-8-10-22(11-9-21)16-15-13-4-3-5-14(13)23-17(15)19-12-18-16;16-4-5-19-6-8-20(9-7-19)14-13-11-2-1-3-12(11)21-15(13)18-10-17-14;10-8-7-5-2-1-3-6(5)13-9(7)12-4-11-8;;/h1-6,8-11,20H,7,12-19H2;1-10,20H,11-16H2;12H,3-11H2,1-2H3;10H,1-9,16H2;4H,1-3H2;2*1H/i;;;;;;1+1
• InChIKey: VSZNFXFNSCUYJQ-KTTJZPQESA-N
• XLogP: 13.89
• TPSA: 191.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.15
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;deuterium monohydride;N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;1,1-diphenyl-N-(2-piperazin-1-ylethyl)methanimine;1,1-diphenyl-N-[2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethyl]methanimine;2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;hydrochloride?

The IUPAC name of 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;deuterium monohydride;N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;1,1-diphenyl-N-(2-piperazin-1-ylethyl)methanimine;1,1-diphenyl-N-[2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethyl]methanimine;2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;hydrochloride (CID 157494485) is 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;deuterium monohydride;N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;1,1-diphenyl-N-(2-piperazin-1-ylethyl)methanimine;1,1-diphenyl-N-[2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethyl]methanimine;2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;hydrochloride.

What is the SMILES notation for 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;deuterium monohydride;N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;1,1-diphenyl-N-(2-piperazin-1-ylethyl)methanimine;1,1-diphenyl-N-[2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethyl]methanimine;2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;hydrochloride?

The canonical SMILES for 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;deuterium monohydride;N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;1,1-diphenyl-N-(2-piperazin-1-ylethyl)methanimine;1,1-diphenyl-N-[2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethyl]methanimine;2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;hydrochloride is CN(C)CCN1CCN(c2ncnc3sc4c(c23)CCC4)CC1.Cl.Clc1ncnc2sc3c(c12)CCC3.NCCN1CCN(c2ncnc3sc4c(c23)CCC4)CC1.[H][2H].c1ccc(C(=NCCN2CCN(c3ncnc4sc5c(c34)CCC5)CC2)c2ccccc2)cc1.c1ccc(C(=NCCN2CCNCC2)c2ccccc2)cc1.

What is the InChIKey of 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;deuterium monohydride;N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;1,1-diphenyl-N-(2-piperazin-1-ylethyl)methanimine;1,1-diphenyl-N-[2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethyl]methanimine;2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;hydrochloride?

The InChIKey is VSZNFXFNSCUYJQ-KTTJZPQESA-N. The full InChI is InChI=1S/C28H29N5S.C19H23N3.C17H25N5S.C15H21N5S.C9H7ClN2S.ClH.H2/c1-3-8-21(9-4-1)26(22-10-5-2-6-11-22)29-14-15-32-16-18-33(19-17-32)27-25-23-12-7-13-24(23)34-28(25)31-20-30-27;1-3-7-17(8-4-1)19(18-9-5-2-6-10-18)21-13-16-22-14-11-20-12-15-22;1-20(2)6-7-21-8-10-22(11-9-21)16-15-13-4-3-5-14(13)23-17(15)19-12-18-16;16-4-5-19-6-8-20(9-7-19)14-13-11-2-1-3-12(11)21-15(13)18-10-17-14;10-8-7-5-2-1-3-6(5)13-9(7)12-4-11-8;;/h1-6,8-11,20H,7,12-19H2;1-10,20H,11-16H2;12H,3-11H2,1-2H3;10H,1-9,16H2;4H,1-3H2;2*1H/i;;;;;;1+1.

What are the key properties of 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;deuterium monohydride;N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;1,1-diphenyl-N-(2-piperazin-1-ylethyl)methanimine;1,1-diphenyl-N-[2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethyl]methanimine;2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;hydrochloride?

12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;deuterium monohydride;N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;1,1-diphenyl-N-(2-piperazin-1-ylethyl)methanimine;1,1-diphenyl-N-[2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethyl]methanimine;2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;hydrochloride has a molecular weight of 1646.15 g/mol, XLogP of 13.89, 18 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;deuterium monohydride;N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;1,1-diphenyl-N-(2-piperazin-1-ylethyl)methanimine;1,1-diphenyl-N-[2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethyl]methanimine;2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]ethanamine;hydrochloride is sourced from PubChem (CID 157494485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).