3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride

C79H97Cl5N15O9PS5 — CID 162254331

About 3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride

3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride (PubChem CID 162254331) has the molecular formula C79H97Cl5N15O9PS5 and a molecular weight of 1769.31 g/mol. Its IUPAC name is 3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

• Compound Name: 3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride
• PubChem CID: 162254331
• Molecular Formula: C79H97Cl5N15O9PS5
• Molecular Weight: 1769.31 g/mol
• Exact Mass: 1765.44
• IUPAC Name: 3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride
• SMILES: CCOC(=O)c1c(N)sc2c1CCCC2.CN(C)C1CCC(N)CC1.CN(C)C1CCC(Nc2ncnc3sc4ccccc4c23)CC1.Cl.Clc1ncnc2sc3ccccc3c12.NC=O.O=C1CCCCC1.O=P(Cl)(Cl)Cl.O=c1[nH]cnc2sc3c(c12)CCCC3.O=c1[nH]cnc2sc3ccccc3c12.[C-]#[N+]CC(=O)OCC
• InChI: InChI=1S/C18H22N4S.C11H15NO2S.C10H5ClN2S.C10H10N2OS.C10H6N2OS.C8H18N2.C6H10O.C5H7NO2.CH3NO.Cl3OP.ClH/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;1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12;11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9;2*13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9;1-10(2)8-5-3-7(9)4-6-8;7-6-4-2-1-3-5-6;1-3-8-5(7)4-6-2;2-1-3;1-5(2,3)4;/h3-6,11-13H,7-10H2,1-2H3,(H,19,20,21);2-6,12H2,1H3;1-5H;5H,1-4H2,(H,11,12,13);1-5H,(H,11,12,13);7-8H,3-6,9H2,1-2H3;1-5H2;3-4H2,1H3;1H,(H2,2,3);;1H
• InChIKey: NKDSQDDTTFITRF-UHFFFAOYSA-N
• XLogP: 19.15
• TPSA: 347.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 8
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1769.31
LogP ≤ 5	19.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride?

The IUPAC name of 3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride (CID 162254331) is 3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride.

What is the SMILES notation for 3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride?

The canonical SMILES for 3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride is CCOC(=O)c1c(N)sc2c1CCCC2.CN(C)C1CCC(N)CC1.CN(C)C1CCC(Nc2ncnc3sc4ccccc4c23)CC1.Cl.Clc1ncnc2sc3ccccc3c12.NC=O.O=C1CCCCC1.O=P(Cl)(Cl)Cl.O=c1[nH]cnc2sc3c(c12)CCCC3.O=c1[nH]cnc2sc3ccccc3c12.[C-]#[N+]CC(=O)OCC.

What is the InChIKey of 3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride?

The InChIKey is NKDSQDDTTFITRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S.C11H15NO2S.C10H5ClN2S.C10H10N2OS.C10H6N2OS.C8H18N2.C6H10O.C5H7NO2.CH3NO.Cl3OP.ClH/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;1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12;11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9;2*13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9;1-10(2)8-5-3-7(9)4-6-8;7-6-4-2-1-3-5-6;1-3-8-5(7)4-6-2;2-1-3;1-5(2,3)4;/h3-6,11-13H,7-10H2,1-2H3,(H,19,20,21);2-6,12H2,1H3;1-5H;5H,1-4H2,(H,11,12,13);1-5H,(H,11,12,13);7-8H,3-6,9H2,1-2H3;1-5H2;3-4H2,1H3;1H,(H2,2,3);;1H.

What are the key properties of 3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride?

3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride has a molecular weight of 1769.31 g/mol, XLogP of 19.15, 8 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 162254331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).