12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;cyclohexane-1,4-diamine;deuterium monohydride;N,N-diethylethanamine;methane;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine

C37H62ClN9S2 — CID 157280277

About 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;cyclohexane-1,4-diamine;deuterium monohydride;N,N-diethylethanamine;methane;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine

12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;cyclohexane-1,4-diamine;deuterium monohydride;N,N-diethylethanamine;methane;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine (PubChem CID 157280277) has the molecular formula C37H62ClN9S2 and a molecular weight of 733.56 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;cyclohexane-1,4-diamine;deuterium monohydride;N,N-diethylethanamine;methane;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;cyclohexane-1,4-diamine;deuterium monohydride;N,N-diethylethanamine;methane;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine
• PubChem CID: 157280277
• Molecular Formula: C37H62ClN9S2
• Molecular Weight: 733.56 g/mol
• Exact Mass: 732.43
• IUPAC Name: 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;cyclohexane-1,4-diamine;deuterium monohydride;N,N-diethylethanamine;methane;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine
• SMILES: C.CCN(CC)CC.Clc1ncnc2sc3c(c12)CCC3.NC1CCC(N)CC1.NC1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.[H][2H]
• InChI: InChI=1S/C15H20N4S.C9H7ClN2S.C6H14N2.C6H15N.CH4.H2/c16-9-4-6-10(7-5-9)19-14-13-11-2-1-3-12(11)20-15(13)18-8-17-14;10-8-7-5-2-1-3-6(5)13-9(7)12-4-11-8;7-5-1-2-6(8)4-3-5;1-4-7(5-2)6-3;;/h8-10H,1-7,16H2,(H,17,18,19);4H,1-3H2;5-6H,1-4,7-8H2;4-6H2,1-3H3;1H4;1H/i;;;;;1+1
• InChIKey: AZOUBQIBWSDMLU-PUQAOBSFSA-N
• XLogP: 8.14
• TPSA: 144.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.56
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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;cyclohexane-1,4-diamine;deuterium monohydride;N,N-diethylethanamine;methane;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine?

The IUPAC name of 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;cyclohexane-1,4-diamine;deuterium monohydride;N,N-diethylethanamine;methane;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine (CID 157280277) is 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;cyclohexane-1,4-diamine;deuterium monohydride;N,N-diethylethanamine;methane;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine.

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;cyclohexane-1,4-diamine;deuterium monohydride;N,N-diethylethanamine;methane;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine?

The canonical SMILES for 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;cyclohexane-1,4-diamine;deuterium monohydride;N,N-diethylethanamine;methane;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine is C.CCN(CC)CC.Clc1ncnc2sc3c(c12)CCC3.NC1CCC(N)CC1.NC1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.[H][2H].

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;cyclohexane-1,4-diamine;deuterium monohydride;N,N-diethylethanamine;methane;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine?

The InChIKey is AZOUBQIBWSDMLU-PUQAOBSFSA-N. The full InChI is InChI=1S/C15H20N4S.C9H7ClN2S.C6H14N2.C6H15N.CH4.H2/c16-9-4-6-10(7-5-9)19-14-13-11-2-1-3-12(11)20-15(13)18-8-17-14;10-8-7-5-2-1-3-6(5)13-9(7)12-4-11-8;7-5-1-2-6(8)4-3-5;1-4-7(5-2)6-3;;/h8-10H,1-7,16H2,(H,17,18,19);4H,1-3H2;5-6H,1-4,7-8H2;4-6H2,1-3H3;1H4;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;cyclohexane-1,4-diamine;deuterium monohydride;N,N-diethylethanamine;methane;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine?

12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;cyclohexane-1,4-diamine;deuterium monohydride;N,N-diethylethanamine;methane;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine has a molecular weight of 733.56 g/mol, XLogP of 8.14, 5 rotatable bonds, 4 hydrogen bond donors, and 11 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;cyclohexane-1,4-diamine;deuterium monohydride;N,N-diethylethanamine;methane;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 157280277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).