4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;7-ethyl-4-[(4-methylcyclohexyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine

C109H154N20O2S6 — CID 158199118

IUPAC4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;7-ethyl-4-[(4-methylcyclohexyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine
SMILESCC1(C)CCc2sc3ncnc(NC4CCC(N)CC4)c3c2C1.CC1(C)CCc2sc3ncnc(NC4CCC(O)CC4)c3c2C1.CC1CCc2sc3ncnc(NC4CCC(N)CC4)c3c2C1.CC1CCc2sc3ncnc(NC4CCC(O)CC4)c3c2C1.CCC1CCc2c(sc3ncnc(CC4CCC(C)CC4)c23)C1.CNC1CCC(Nc2ncnc3sc4c(c23)CC(C)(C)CC4)CC1
InChIInChI=1S/C20H28N2S.C19H28N4S.C18H26N4S.C18H25N3OS.C17H24N4S.C17H23N3OS/c1-3-14-8-9-16-18(11-14)23-20-19(16)17(21-12-22-20)10-15-6-4-13(2)5-7-15;1-19(2)9-8-15-14(10-19)16-17(21-11-22-18(16)24-15)23-13-6-4-12(20-3)5-7-13;1-18(2)8-7-14-13(9-18)15-16(20-10-21-17(15)23-14)22-12-5-3-11(19)4-6-12;1-18(2)8-7-14-13(9-18)15-16(19-10-20-17(15)23-14)21-11-3-5-12(22)6-4-11;1-10-2-7-14-13(8-10)15-16(19-9-20-17(15)22-14)21-12-5-3-11(18)4-6-12;1-10-2-7-14-13(8-10)15-16(18-9-19-17(15)22-14)20-11-3-5-12(21)6-4-11/h12-15H,3-11H2,1-2H3;11-13,20H,4-10H2,1-3H3,(H,21,22,23);10-12H,3-9,19H2,1-2H3,(H,20,21,22);10-12,22H,3-9H2,1-2H3,(H,19,20,21);9-12H,2-8,18H2,1H3,(H,19,20,21);9-12,21H,2-8H2,1H3,(H,18,19,20)
InChIKeyGASFJXVEVFTFFX-UHFFFAOYSA-N
MW1968.97 g/mol
LogP24.56
Rot. Bonds14

About 4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;7-ethyl-4-[(4-methylcyclohexyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine

4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;7-ethyl-4-[(4-methylcyclohexyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine (PubChem CID 158199118) has the molecular formula C109H154N20O2S6 and a molecular weight of 1968.97 g/mol. Its IUPAC name is 4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;7-ethyl-4-[(4-methylcyclohexyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;7-ethyl-4-[(4-methylcyclohexyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine
PubChem CID158199118
Molecular FormulaC109H154N20O2S6
Molecular Weight1968.97 g/mol
Exact Mass1967.09
IUPAC Name4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;7-ethyl-4-[(4-methylcyclohexyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine
SMILESCC1(C)CCc2sc3ncnc(NC4CCC(N)CC4)c3c2C1.CC1(C)CCc2sc3ncnc(NC4CCC(O)CC4)c3c2C1.CC1CCc2sc3ncnc(NC4CCC(N)CC4)c3c2C1.CC1CCc2sc3ncnc(NC4CCC(O)CC4)c3c2C1.CCC1CCc2c(sc3ncnc(CC4CCC(C)CC4)c23)C1.CNC1CCC(Nc2ncnc3sc4c(c23)CC(C)(C)CC4)CC1
InChIInChI=1S/C20H28N2S.C19H28N4S.C18H26N4S.C18H25N3OS.C17H24N4S.C17H23N3OS/c1-3-14-8-9-16-18(11-14)23-20-19(16)17(21-12-22-20)10-15-6-4-13(2)5-7-15;1-19(2)9-8-15-14(10-19)16-17(21-11-22-18(16)24-15)23-13-6-4-12(20-3)5-7-13;1-18(2)8-7-14-13(9-18)15-16(20-10-21-17(15)23-14)22-12-5-3-11(19)4-6-12;1-18(2)8-7-14-13(9-18)15-16(19-10-20-17(15)23-14)21-11-3-5-12(22)6-4-11;1-10-2-7-14-13(8-10)15-16(19-9-20-17(15)22-14)21-12-5-3-11(18)4-6-12;1-10-2-7-14-13(8-10)15-16(18-9-19-17(15)22-14)20-11-3-5-12(21)6-4-11/h12-15H,3-11H2,1-2H3;11-13,20H,4-10H2,1-3H3,(H,21,22,23);10-12H,3-9,19H2,1-2H3,(H,20,21,22);10-12,22H,3-9H2,1-2H3,(H,19,20,21);9-12H,2-8,18H2,1H3,(H,19,20,21);9-12,21H,2-8H2,1H3,(H,18,19,20)
InChIKeyGASFJXVEVFTFFX-UHFFFAOYSA-N
XLogP24.56
TPSA319.36 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds14
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001968.97
LogP ≤ 524.56
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Analyze 4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;7-ethyl-4-[(4-methylcyclohexyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;7-ethyl-4-[(4-methylcyclohexyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine?
The IUPAC name of 4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;7-ethyl-4-[(4-methylcyclohexyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine (CID 158199118) is 4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;7-ethyl-4-[(4-methylcyclohexyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;7-ethyl-4-[(4-methylcyclohexyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;7-ethyl-4-[(4-methylcyclohexyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine is CC1(C)CCc2sc3ncnc(NC4CCC(N)CC4)c3c2C1.CC1(C)CCc2sc3ncnc(NC4CCC(O)CC4)c3c2C1.CC1CCc2sc3ncnc(NC4CCC(N)CC4)c3c2C1.CC1CCc2sc3ncnc(NC4CCC(O)CC4)c3c2C1.CCC1CCc2c(sc3ncnc(CC4CCC(C)CC4)c23)C1.CNC1CCC(Nc2ncnc3sc4c(c23)CC(C)(C)CC4)CC1.
What is the InChIKey of 4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;7-ethyl-4-[(4-methylcyclohexyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine?
The InChIKey is GASFJXVEVFTFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2S.C19H28N4S.C18H26N4S.C18H25N3OS.C17H24N4S.C17H23N3OS/c1-3-14-8-9-16-18(11-14)23-20-19(16)17(21-12-22-20)10-15-6-4-13(2)5-7-15;1-19(2)9-8-15-14(10-19)16-17(21-11-22-18(16)24-15)23-13-6-4-12(20-3)5-7-13;1-18(2)8-7-14-13(9-18)15-16(20-10-21-17(15)23-14)22-12-5-3-11(19)4-6-12;1-18(2)8-7-14-13(9-18)15-16(19-10-20-17(15)23-14)21-11-3-5-12(22)6-4-11;1-10-2-7-14-13(8-10)15-16(19-9-20-17(15)22-14)21-12-5-3-11(18)4-6-12;1-10-2-7-14-13(8-10)15-16(18-9-19-17(15)22-14)20-11-3-5-12(21)6-4-11/h12-15H,3-11H2,1-2H3;11-13,20H,4-10H2,1-3H3,(H,21,22,23);10-12H,3-9,19H2,1-2H3,(H,20,21,22);10-12,22H,3-9H2,1-2H3,(H,19,20,21);9-12H,2-8,18H2,1H3,(H,19,20,21);9-12,21H,2-8H2,1H3,(H,18,19,20).
What are the key properties of 4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;7-ethyl-4-[(4-methylcyclohexyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine?
4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;7-ethyl-4-[(4-methylcyclohexyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine has a molecular weight of 1968.97 g/mol, XLogP of 24.56, 14 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;7-ethyl-4-[(4-methylcyclohexyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-N-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 158199118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).