cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol;4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-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;4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;trans-(1S,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol

C97H132N22O2S6 — CID 161392137

About cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol;4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-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;4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;trans-(1S,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol

cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol;4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-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;4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;trans-(1S,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol (PubChem CID 161392137) has the molecular formula C97H132N22O2S6 and a molecular weight of 1830.68 g/mol. Its IUPAC name is cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol;4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-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;4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;trans-(1S,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol;4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-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;4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;trans-(1S,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol
• PubChem CID: 161392137
• Molecular Formula: C97H132N22O2S6
• Molecular Weight: 1830.68 g/mol
• Exact Mass: 1828.92
• IUPAC Name: cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol;4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-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;4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;trans-(1S,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol
• SMILES: CN(C)C1CCC(Nc2ncnc3sc4c(c23)CCCC4)CC1.CNC1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CNC1CCC(Nc2ncnc3sc4c(c23)CCCC4)CC1.NC1CCC(Nc2ncnc3sc4c(c23)CCCC4)CC1.O[C@@H]1CCC[C@H](Nc2ncnc3sc4c(c23)CCC4)C1.O[C@H]1CCC[C@H](Nc2ncnc3sc4c(c23)CCC4)C1
• InChI: InChI=1S/C18H26N4S.C17H24N4S.2C16H22N4S.2C15H19N3OS/c1-22(2)13-9-7-12(8-10-13)21-17-16-14-5-3-4-6-15(14)23-18(16)20-11-19-17;1-18-11-6-8-12(9-7-11)21-16-15-13-4-2-3-5-14(13)22-17(15)20-10-19-16;1-17-10-5-7-11(8-6-10)20-15-14-12-3-2-4-13(12)21-16(14)19-9-18-15;17-10-5-7-11(8-6-10)20-15-14-12-3-1-2-4-13(12)21-16(14)19-9-18-15;2*19-10-4-1-3-9(7-10)18-14-13-11-5-2-6-12(11)20-15(13)17-8-16-14/h11-13H,3-10H2,1-2H3,(H,19,20,21);10-12,18H,2-9H2,1H3,(H,19,20,21);9-11,17H,2-8H2,1H3,(H,18,19,20);9-11H,1-8,17H2,(H,18,19,20);2*8-10,19H,1-7H2,(H,16,17,18)/t;;;;9-,10+;9-,10-/m....00/s1
• InChIKey: VTCXEVMMWRIWGM-RXTLFCJWSA-N
• XLogP: 19.53
• TPSA: 320.64 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1830.68
LogP ≤ 5	19.53
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol;4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-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;4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;trans-(1S,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol?

The IUPAC name of cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol;4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-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;4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;trans-(1S,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol (CID 161392137) is cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol;4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-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;4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;trans-(1S,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol.

What is the SMILES notation for cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol;4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-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;4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;trans-(1S,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol?

The canonical SMILES for cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol;4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-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;4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;trans-(1S,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol is CN(C)C1CCC(Nc2ncnc3sc4c(c23)CCCC4)CC1.CNC1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CNC1CCC(Nc2ncnc3sc4c(c23)CCCC4)CC1.NC1CCC(Nc2ncnc3sc4c(c23)CCCC4)CC1.O[C@@H]1CCC[C@H](Nc2ncnc3sc4c(c23)CCC4)C1.O[C@H]1CCC[C@H](Nc2ncnc3sc4c(c23)CCC4)C1.

What is the InChIKey of cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol;4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-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;4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;trans-(1S,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol?

The InChIKey is VTCXEVMMWRIWGM-RXTLFCJWSA-N. The full InChI is InChI=1S/C18H26N4S.C17H24N4S.2C16H22N4S.2C15H19N3OS/c1-22(2)13-9-7-12(8-10-13)21-17-16-14-5-3-4-6-15(14)23-18(16)20-11-19-17;1-18-11-6-8-12(9-7-11)21-16-15-13-4-2-3-5-14(13)22-17(15)20-10-19-16;1-17-10-5-7-11(8-6-10)20-15-14-12-3-2-4-13(12)21-16(14)19-9-18-15;17-10-5-7-11(8-6-10)20-15-14-12-3-1-2-4-13(12)21-16(14)19-9-18-15;2*19-10-4-1-3-9(7-10)18-14-13-11-5-2-6-12(11)20-15(13)17-8-16-14/h11-13H,3-10H2,1-2H3,(H,19,20,21);10-12,18H,2-9H2,1H3,(H,19,20,21);9-11,17H,2-8H2,1H3,(H,18,19,20);9-11H,1-8,17H2,(H,18,19,20);2*8-10,19H,1-7H2,(H,16,17,18)/t;;;;9-,10+;9-,10-/m....00/s1.

What are the key properties of cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol;4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-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;4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;trans-(1S,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol?

cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol;4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-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;4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;trans-(1S,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol has a molecular weight of 1830.68 g/mol, XLogP of 19.53, 15 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol;4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-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;4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;trans-(1S,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol is sourced from PubChem (CID 161392137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).