bis((3-aminophenyl)methanol);bis(3-(chloromethyl)aniline);bis(1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione);bis(4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide);bis(3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)aniline);bis(thionyl dichloride);dihydrochloride

C112H104Cl8N32O8S8 — CID 160596326

IUPACbis((3-aminophenyl)methanol);bis(3-(chloromethyl)aniline);bis(1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione);bis(4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide);bis(3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)aniline);bis(thionyl dichloride);dihydrochloride
SMILESCl.Cl.Nc1cccc(CCl)c1.Nc1cccc(CCl)c1.Nc1cccc(CO)c1.Nc1cccc(CO)c1.Nc1cccc(CSc2ncnc3[nH]ncc23)c1.Nc1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1ccc(Oc2ccccc2)cc1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1ccc(Oc2ccccc2)cc1.O=S(Cl)Cl.O=S(Cl)Cl.S=c1nc[nH]c2[nH]ncc12.S=c1nc[nH]c2[nH]ncc12
InChIInChI=1S/2C25H19N5O2S.2C12H11N5S.2C7H8ClN.2C7H9NO.2C5H4N4S.2Cl2OS.2ClH/c2*31-24(18-9-11-21(12-10-18)32-20-7-2-1-3-8-20)29-19-6-4-5-17(13-19)15-33-25-22-14-28-30-23(22)26-16-27-25;2*13-9-3-1-2-8(4-9)6-18-12-10-5-16-17-11(10)14-7-15-12;2*8-5-6-2-1-3-7(9)4-6;2*8-7-3-1-2-6(4-7)5-9;2*10-5-3-1-8-9-4(3)6-2-7-5;2*1-4(2)3;;/h2*1-14,16H,15H2,(H,29,31)(H,26,27,28,30);2*1-5,7H,6,13H2,(H,14,15,16,17);2*1-4H,5,9H2;2*1-4,9H,5,8H2;2*1-2H,(H2,6,7,8,9,10);;;2*1H
InChIKeyQQQNSOSREIGFLS-UHFFFAOYSA-N
MW2566.44 g/mol
LogP26.33
Rot. Bonds24

About bis((3-aminophenyl)methanol);bis(3-(chloromethyl)aniline);bis(1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione);bis(4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide);bis(3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)aniline);bis(thionyl dichloride);dihydrochloride

bis((3-aminophenyl)methanol);bis(3-(chloromethyl)aniline);bis(1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione);bis(4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide);bis(3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)aniline);bis(thionyl dichloride);dihydrochloride (PubChem CID 160596326) has the molecular formula C112H104Cl8N32O8S8 and a molecular weight of 2566.44 g/mol. Its IUPAC name is bis((3-aminophenyl)methanol);bis(3-(chloromethyl)aniline);bis(1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione);bis(4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide);bis(3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)aniline);bis(thionyl dichloride);dihydrochloride.

Molecular Properties

Compound Namebis((3-aminophenyl)methanol);bis(3-(chloromethyl)aniline);bis(1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione);bis(4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide);bis(3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)aniline);bis(thionyl dichloride);dihydrochloride
PubChem CID160596326
Molecular FormulaC112H104Cl8N32O8S8
Molecular Weight2566.44 g/mol
Exact Mass2560.40
IUPAC Namebis((3-aminophenyl)methanol);bis(3-(chloromethyl)aniline);bis(1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione);bis(4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide);bis(3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)aniline);bis(thionyl dichloride);dihydrochloride
SMILESCl.Cl.Nc1cccc(CCl)c1.Nc1cccc(CCl)c1.Nc1cccc(CO)c1.Nc1cccc(CO)c1.Nc1cccc(CSc2ncnc3[nH]ncc23)c1.Nc1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1ccc(Oc2ccccc2)cc1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1ccc(Oc2ccccc2)cc1.O=S(Cl)Cl.O=S(Cl)Cl.S=c1nc[nH]c2[nH]ncc12.S=c1nc[nH]c2[nH]ncc12
InChIInChI=1S/2C25H19N5O2S.2C12H11N5S.2C7H8ClN.2C7H9NO.2C5H4N4S.2Cl2OS.2ClH/c2*31-24(18-9-11-21(12-10-18)32-20-7-2-1-3-8-20)29-19-6-4-5-17(13-19)15-33-25-22-14-28-30-23(22)26-16-27-25;2*13-9-3-1-2-8(4-9)6-18-12-10-5-16-17-11(10)14-7-15-12;2*8-5-6-2-1-3-7(9)4-6;2*8-7-3-1-2-6(4-7)5-9;2*10-5-3-1-8-9-4(3)6-2-7-5;2*1-4(2)3;;/h2*1-14,16H,15H2,(H,29,31)(H,26,27,28,30);2*1-5,7H,6,13H2,(H,14,15,16,17);2*1-4H,5,9H2;2*1-4,9H,5,8H2;2*1-2H,(H2,6,7,8,9,10);;;2*1H
InChIKeyQQQNSOSREIGFLS-UHFFFAOYSA-N
XLogP26.33
TPSA639.94 Ų
H-Bond Donors18
H-Bond Acceptors36
Rotatable Bonds24
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002566.44
LogP ≤ 526.33
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze bis((3-aminophenyl)methanol);bis(3-(chloromethyl)aniline);bis(1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione);bis(4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide);bis(3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)aniline);bis(thionyl dichloride);dihydrochloride with MolForge

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Related Compounds

bis(6-amino-5-methanimidoyl-1H-pyrimidine-4-thione);bis((3-aminophenyl)methanol);bis(3-(chloromethyl)aniline);bis(4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide);bis(3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)aniline);bis(thionyl dichloride)
CID 157230163
3-(carbamothioylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3-fluoro-4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]thiophene-2-carboxamide
CID 159696422
5-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide;4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;4-propan-2-yl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 160227735

Frequently Asked Questions

What is the IUPAC name of bis((3-aminophenyl)methanol);bis(3-(chloromethyl)aniline);bis(1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione);bis(4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide);bis(3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)aniline);bis(thionyl dichloride);dihydrochloride?
The IUPAC name of bis((3-aminophenyl)methanol);bis(3-(chloromethyl)aniline);bis(1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione);bis(4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide);bis(3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)aniline);bis(thionyl dichloride);dihydrochloride (CID 160596326) is bis((3-aminophenyl)methanol);bis(3-(chloromethyl)aniline);bis(1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione);bis(4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide);bis(3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)aniline);bis(thionyl dichloride);dihydrochloride.
What is the SMILES notation for bis((3-aminophenyl)methanol);bis(3-(chloromethyl)aniline);bis(1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione);bis(4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide);bis(3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)aniline);bis(thionyl dichloride);dihydrochloride?
The canonical SMILES for bis((3-aminophenyl)methanol);bis(3-(chloromethyl)aniline);bis(1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione);bis(4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide);bis(3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)aniline);bis(thionyl dichloride);dihydrochloride is Cl.Cl.Nc1cccc(CCl)c1.Nc1cccc(CCl)c1.Nc1cccc(CO)c1.Nc1cccc(CO)c1.Nc1cccc(CSc2ncnc3[nH]ncc23)c1.Nc1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1ccc(Oc2ccccc2)cc1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1ccc(Oc2ccccc2)cc1.O=S(Cl)Cl.O=S(Cl)Cl.S=c1nc[nH]c2[nH]ncc12.S=c1nc[nH]c2[nH]ncc12.
What is the InChIKey of bis((3-aminophenyl)methanol);bis(3-(chloromethyl)aniline);bis(1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione);bis(4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide);bis(3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)aniline);bis(thionyl dichloride);dihydrochloride?
The InChIKey is QQQNSOSREIGFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H19N5O2S.2C12H11N5S.2C7H8ClN.2C7H9NO.2C5H4N4S.2Cl2OS.2ClH/c2*31-24(18-9-11-21(12-10-18)32-20-7-2-1-3-8-20)29-19-6-4-5-17(13-19)15-33-25-22-14-28-30-23(22)26-16-27-25;2*13-9-3-1-2-8(4-9)6-18-12-10-5-16-17-11(10)14-7-15-12;2*8-5-6-2-1-3-7(9)4-6;2*8-7-3-1-2-6(4-7)5-9;2*10-5-3-1-8-9-4(3)6-2-7-5;2*1-4(2)3;;/h2*1-14,16H,15H2,(H,29,31)(H,26,27,28,30);2*1-5,7H,6,13H2,(H,14,15,16,17);2*1-4H,5,9H2;2*1-4,9H,5,8H2;2*1-2H,(H2,6,7,8,9,10);;;2*1H.
What are the key properties of bis((3-aminophenyl)methanol);bis(3-(chloromethyl)aniline);bis(1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione);bis(4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide);bis(3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)aniline);bis(thionyl dichloride);dihydrochloride?
bis((3-aminophenyl)methanol);bis(3-(chloromethyl)aniline);bis(1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione);bis(4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide);bis(3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)aniline);bis(thionyl dichloride);dihydrochloride has a molecular weight of 2566.44 g/mol, XLogP of 26.33, 24 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3-aminophenyl)methanol);bis(3-(chloromethyl)aniline);bis(1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione);bis(4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide);bis(3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)aniline);bis(thionyl dichloride);dihydrochloride is sourced from PubChem (CID 160596326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).