dichloromethane;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;thionyl dichloride

C83H108Cl5N17O6S5 — CID 158055560

About dichloromethane;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;thionyl dichloride

dichloromethane;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;thionyl dichloride (PubChem CID 158055560) has the molecular formula C83H108Cl5N17O6S5 and a molecular weight of 1777.49 g/mol. Its IUPAC name is dichloromethane;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;thionyl dichloride.

Molecular Properties

• Compound Name: dichloromethane;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;thionyl dichloride
• PubChem CID: 158055560
• Molecular Formula: C83H108Cl5N17O6S5
• Molecular Weight: 1777.49 g/mol
• Exact Mass: 1773.57
• IUPAC Name: dichloromethane;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;thionyl dichloride
• SMILES: C.C.C.CC(=O)c1ccc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2c1.CCNC(=O)c1ccc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2c1.CN(C)C1CCC(Nc2ncnc3sc4ccc(C(=O)Cl)cc4c23)CC1.CN(C)C1CCC(Nc2ncnc3sc4ccc(C(=O)O)cc4c23)CC1.ClCCl.O=S(Cl)Cl
• InChI: InChI=1S/C21H27N5OS.C20H24N4OS.C19H21ClN4OS.C19H22N4O2S.CH2Cl2.3CH4.Cl2OS/c1-4-22-20(27)13-5-10-17-16(11-13)18-19(23-12-24-21(18)28-17)25-14-6-8-15(9-7-14)26(2)3;1-12(25)13-4-9-17-16(10-13)18-19(21-11-22-20(18)26-17)23-14-5-7-15(8-6-14)24(2)3;1-24(2)13-6-4-12(5-7-13)23-18-16-14-9-11(17(20)25)3-8-15(14)26-19(16)22-10-21-18;1-23(2)13-6-4-12(5-7-13)22-17-16-14-9-11(19(24)25)3-8-15(14)26-18(16)21-10-20-17;2-1-3;;;;1-4(2)3/h5,10-12,14-15H,4,6-9H2,1-3H3,(H,22,27)(H,23,24,25);4,9-11,14-15H,5-8H2,1-3H3,(H,21,22,23);3,8-10,12-13H,4-7H2,1-2H3,(H,21,22,23);3,8-10,12-13H,4-7H2,1-2H3,(H,24,25)(H,20,21,22);1H2;3*1H4
• InChIKey: FJZVOOFFFVHROF-UHFFFAOYSA-N
• XLogP: 20.92
• TPSA: 281.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1777.49
LogP ≤ 5	20.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dichloromethane;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;thionyl dichloride?

The IUPAC name of dichloromethane;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;thionyl dichloride (CID 158055560) is dichloromethane;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;thionyl dichloride.

What is the SMILES notation for dichloromethane;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;thionyl dichloride?

The canonical SMILES for dichloromethane;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;thionyl dichloride is C.C.C.CC(=O)c1ccc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2c1.CCNC(=O)c1ccc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2c1.CN(C)C1CCC(Nc2ncnc3sc4ccc(C(=O)Cl)cc4c23)CC1.CN(C)C1CCC(Nc2ncnc3sc4ccc(C(=O)O)cc4c23)CC1.ClCCl.O=S(Cl)Cl.

What is the InChIKey of dichloromethane;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;thionyl dichloride?

The InChIKey is FJZVOOFFFVHROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS.C20H24N4OS.C19H21ClN4OS.C19H22N4O2S.CH2Cl2.3CH4.Cl2OS/c1-4-22-20(27)13-5-10-17-16(11-13)18-19(23-12-24-21(18)28-17)25-14-6-8-15(9-7-14)26(2)3;1-12(25)13-4-9-17-16(10-13)18-19(21-11-22-20(18)26-17)23-14-5-7-15(8-6-14)24(2)3;1-24(2)13-6-4-12(5-7-13)23-18-16-14-9-11(17(20)25)3-8-15(14)26-19(16)22-10-21-18;1-23(2)13-6-4-12(5-7-13)22-17-16-14-9-11(19(24)25)3-8-15(14)26-18(16)21-10-20-17;2-1-3;;;;1-4(2)3/h5,10-12,14-15H,4,6-9H2,1-3H3,(H,22,27)(H,23,24,25);4,9-11,14-15H,5-8H2,1-3H3,(H,21,22,23);3,8-10,12-13H,4-7H2,1-2H3,(H,21,22,23);3,8-10,12-13H,4-7H2,1-2H3,(H,24,25)(H,20,21,22);1H2;3*1H4;.

What are the key properties of dichloromethane;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;thionyl dichloride?

dichloromethane;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;thionyl dichloride has a molecular weight of 1777.49 g/mol, XLogP of 20.92, 17 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for dichloromethane;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;4-[[4-(dimethylamino)cyclohexyl]amino]-N-ethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane;thionyl dichloride is sourced from PubChem (CID 158055560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).