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)

C112H106Cl6N32O8S8 — CID 157230163

IUPACbis(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)
SMILESNc1cccc(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.[H]/N=C/c1c(N)[nH]cnc1=S.[H]/N=C/c1c(N)[nH]cnc1=S
InChIInChI=1S/2C25H19N5O2S.2C12H11N5S.2C7H8ClN.2C7H9NO.2C5H6N4S.2Cl2OS/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*6-1-3-4(7)8-2-9-5(3)10;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*1-2,6H,(H3,7,8,9,10);;/b;;;;;;;;2*6-1+;;
InChIKeyATZWUFUSASUNFT-RMFWOCFCSA-N
MW2497.55 g/mol
LogP24.90
Rot. Bonds26

About 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)

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) (PubChem CID 157230163) has the molecular formula C112H106Cl6N32O8S8 and a molecular weight of 2497.55 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Namebis(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)
PubChem CID157230163
Molecular FormulaC112H106Cl6N32O8S8
Molecular Weight2497.55 g/mol
Exact Mass2492.48
IUPAC Namebis(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)
SMILESNc1cccc(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.[H]/N=C/c1c(N)[nH]cnc1=S.[H]/N=C/c1c(N)[nH]cnc1=S
InChIInChI=1S/2C25H19N5O2S.2C12H11N5S.2C7H8ClN.2C7H9NO.2C5H6N4S.2Cl2OS/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*6-1-3-4(7)8-2-9-5(3)10;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*1-2,6H,(H3,7,8,9,10);;/b;;;;;;;;2*6-1+;;
InChIKeyATZWUFUSASUNFT-RMFWOCFCSA-N
XLogP24.90
TPSA682.32 Ų
H-Bond Donors20
H-Bond Acceptors38
Rotatable Bonds26
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002497.55
LogP ≤ 524.90
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 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) with MolForge

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Related Compounds

5-chloro-6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-3-carboxamide;3-cyano-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;2,2-difluoro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide;4-hydroxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 160014917
3-chloro-4-fluoro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;4-hydroxy-3-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;methyl 3-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]benzoate
CID 158925554
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
4-hydroxy-3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]thiophene-2-carboxamide;[4-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]phenyl] acetate
CID 160141747
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
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
3-tert-butyl-4-hydroxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;[2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]phenyl] acetate;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyridine-3-carboxamide
CID 161993739

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is 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.[H]/N=C/c1c(N)[nH]cnc1=S.[H]/N=C/c1c(N)[nH]cnc1=S.
What is the InChIKey of 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)?
The InChIKey is ATZWUFUSASUNFT-RMFWOCFCSA-N. The full InChI is InChI=1S/2C25H19N5O2S.2C12H11N5S.2C7H8ClN.2C7H9NO.2C5H6N4S.2Cl2OS/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*6-1-3-4(7)8-2-9-5(3)10;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*1-2,6H,(H3,7,8,9,10);;/b;;;;;;;;2*6-1+;;.
What are the key properties of 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)?
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) has a molecular weight of 2497.55 g/mol, XLogP of 24.90, 26 rotatable bonds, 20 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 157230163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).