6-amino-5-methanimidoyl-1H-pyrimidine-4-thione;(3-aminophenyl)methanol;3-bromo-N-[3-(chloromethyl)phenyl]-4-methylbenzamide;3-bromo-N-[3-(hydroxymethyl)phenyl]-4-methylbenzamide;(3-bromo-4-methylphenyl)methanediol;3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;thionyl dichloride

C70H67Br4Cl3N12O8S3 — CID 157372959

IUPAC6-amino-5-methanimidoyl-1H-pyrimidine-4-thione;(3-aminophenyl)methanol;3-bromo-N-[3-(chloromethyl)phenyl]-4-methylbenzamide;3-bromo-N-[3-(hydroxymethyl)phenyl]-4-methylbenzamide;(3-bromo-4-methylphenyl)methanediol;3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;thionyl dichloride
SMILESCc1ccc(C(=O)Nc2cccc(CCl)c2)cc1Br.Cc1ccc(C(=O)Nc2cccc(CO)c2)cc1Br.Cc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc1Br.Cc1ccc(C(O)O)cc1Br.Nc1cccc(CO)c1.O=S(Cl)Cl.[H]/N=C/c1c(N)[nH]cnc1=S
InChIInChI=1S/C20H16BrN5OS.C15H13BrClNO.C15H14BrNO2.C8H9BrO2.C7H9NO.C5H6N4S.Cl2OS/c1-12-5-6-14(8-17(12)21)19(27)25-15-4-2-3-13(7-15)10-28-20-16-9-24-26-18(16)22-11-23-20;1-10-5-6-12(8-14(10)16)15(19)18-13-4-2-3-11(7-13)9-17;1-10-5-6-12(8-14(10)16)15(19)17-13-4-2-3-11(7-13)9-18;1-5-2-3-6(8(10)11)4-7(5)9;8-7-3-1-2-6(4-7)5-9;6-1-3-4(7)8-2-9-5(3)10;1-4(2)3/h2-9,11H,10H2,1H3,(H,25,27)(H,22,23,24,26);2-8H,9H2,1H3,(H,18,19);2-8,18H,9H2,1H3,(H,17,19);2-4,8,10-11H,1H3;1-4,9H,5,8H2;1-2,6H,(H3,7,8,9,10);/b;;;;;6-1+;
InChIKeyBJZFJQPQQMHDCS-IEULUSLGSA-N
MW1726.56 g/mol
LogP17.48
Rot. Bonds14

About 6-amino-5-methanimidoyl-1H-pyrimidine-4-thione;(3-aminophenyl)methanol;3-bromo-N-[3-(chloromethyl)phenyl]-4-methylbenzamide;3-bromo-N-[3-(hydroxymethyl)phenyl]-4-methylbenzamide;(3-bromo-4-methylphenyl)methanediol;3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;thionyl dichloride

6-amino-5-methanimidoyl-1H-pyrimidine-4-thione;(3-aminophenyl)methanol;3-bromo-N-[3-(chloromethyl)phenyl]-4-methylbenzamide;3-bromo-N-[3-(hydroxymethyl)phenyl]-4-methylbenzamide;(3-bromo-4-methylphenyl)methanediol;3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;thionyl dichloride (PubChem CID 157372959) has the molecular formula C70H67Br4Cl3N12O8S3 and a molecular weight of 1726.56 g/mol. Its IUPAC name is 6-amino-5-methanimidoyl-1H-pyrimidine-4-thione;(3-aminophenyl)methanol;3-bromo-N-[3-(chloromethyl)phenyl]-4-methylbenzamide;3-bromo-N-[3-(hydroxymethyl)phenyl]-4-methylbenzamide;(3-bromo-4-methylphenyl)methanediol;3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;thionyl dichloride.

Molecular Properties

Compound Name6-amino-5-methanimidoyl-1H-pyrimidine-4-thione;(3-aminophenyl)methanol;3-bromo-N-[3-(chloromethyl)phenyl]-4-methylbenzamide;3-bromo-N-[3-(hydroxymethyl)phenyl]-4-methylbenzamide;(3-bromo-4-methylphenyl)methanediol;3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;thionyl dichloride
PubChem CID157372959
Molecular FormulaC70H67Br4Cl3N12O8S3
Molecular Weight1726.56 g/mol
Exact Mass1720.02
IUPAC Name6-amino-5-methanimidoyl-1H-pyrimidine-4-thione;(3-aminophenyl)methanol;3-bromo-N-[3-(chloromethyl)phenyl]-4-methylbenzamide;3-bromo-N-[3-(hydroxymethyl)phenyl]-4-methylbenzamide;(3-bromo-4-methylphenyl)methanediol;3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;thionyl dichloride
SMILESCc1ccc(C(=O)Nc2cccc(CCl)c2)cc1Br.Cc1ccc(C(=O)Nc2cccc(CO)c2)cc1Br.Cc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc1Br.Cc1ccc(C(O)O)cc1Br.Nc1cccc(CO)c1.O=S(Cl)Cl.[H]/N=C/c1c(N)[nH]cnc1=S
InChIInChI=1S/C20H16BrN5OS.C15H13BrClNO.C15H14BrNO2.C8H9BrO2.C7H9NO.C5H6N4S.Cl2OS/c1-12-5-6-14(8-17(12)21)19(27)25-15-4-2-3-13(7-15)10-28-20-16-9-24-26-18(16)22-11-23-20;1-10-5-6-12(8-14(10)16)15(19)18-13-4-2-3-11(7-13)9-17;1-10-5-6-12(8-14(10)16)15(19)17-13-4-2-3-11(7-13)9-18;1-5-2-3-6(8(10)11)4-7(5)9;8-7-3-1-2-6(4-7)5-9;6-1-3-4(7)8-2-9-5(3)10;1-4(2)3/h2-9,11H,10H2,1H3,(H,25,27)(H,22,23,24,26);2-8H,9H2,1H3,(H,18,19);2-8,18H,9H2,1H3,(H,17,19);2-4,8,10-11H,1H3;1-4,9H,5,8H2;1-2,6H,(H3,7,8,9,10);/b;;;;;6-1+;
InChIKeyBJZFJQPQQMHDCS-IEULUSLGSA-N
XLogP17.48
TPSA344.32 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001726.56
LogP ≤ 517.48
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-methanimidoyl-1H-pyrimidine-4-thione;(3-aminophenyl)methanol;3-bromo-N-[3-(chloromethyl)phenyl]-4-methylbenzamide;3-bromo-N-[3-(hydroxymethyl)phenyl]-4-methylbenzamide;(3-bromo-4-methylphenyl)methanediol;3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;thionyl dichloride?
The IUPAC name of 6-amino-5-methanimidoyl-1H-pyrimidine-4-thione;(3-aminophenyl)methanol;3-bromo-N-[3-(chloromethyl)phenyl]-4-methylbenzamide;3-bromo-N-[3-(hydroxymethyl)phenyl]-4-methylbenzamide;(3-bromo-4-methylphenyl)methanediol;3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;thionyl dichloride (CID 157372959) is 6-amino-5-methanimidoyl-1H-pyrimidine-4-thione;(3-aminophenyl)methanol;3-bromo-N-[3-(chloromethyl)phenyl]-4-methylbenzamide;3-bromo-N-[3-(hydroxymethyl)phenyl]-4-methylbenzamide;(3-bromo-4-methylphenyl)methanediol;3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;thionyl dichloride.
What is the SMILES notation for 6-amino-5-methanimidoyl-1H-pyrimidine-4-thione;(3-aminophenyl)methanol;3-bromo-N-[3-(chloromethyl)phenyl]-4-methylbenzamide;3-bromo-N-[3-(hydroxymethyl)phenyl]-4-methylbenzamide;(3-bromo-4-methylphenyl)methanediol;3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;thionyl dichloride?
The canonical SMILES for 6-amino-5-methanimidoyl-1H-pyrimidine-4-thione;(3-aminophenyl)methanol;3-bromo-N-[3-(chloromethyl)phenyl]-4-methylbenzamide;3-bromo-N-[3-(hydroxymethyl)phenyl]-4-methylbenzamide;(3-bromo-4-methylphenyl)methanediol;3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;thionyl dichloride is Cc1ccc(C(=O)Nc2cccc(CCl)c2)cc1Br.Cc1ccc(C(=O)Nc2cccc(CO)c2)cc1Br.Cc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc1Br.Cc1ccc(C(O)O)cc1Br.Nc1cccc(CO)c1.O=S(Cl)Cl.[H]/N=C/c1c(N)[nH]cnc1=S.
What is the InChIKey of 6-amino-5-methanimidoyl-1H-pyrimidine-4-thione;(3-aminophenyl)methanol;3-bromo-N-[3-(chloromethyl)phenyl]-4-methylbenzamide;3-bromo-N-[3-(hydroxymethyl)phenyl]-4-methylbenzamide;(3-bromo-4-methylphenyl)methanediol;3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;thionyl dichloride?
The InChIKey is BJZFJQPQQMHDCS-IEULUSLGSA-N. The full InChI is InChI=1S/C20H16BrN5OS.C15H13BrClNO.C15H14BrNO2.C8H9BrO2.C7H9NO.C5H6N4S.Cl2OS/c1-12-5-6-14(8-17(12)21)19(27)25-15-4-2-3-13(7-15)10-28-20-16-9-24-26-18(16)22-11-23-20;1-10-5-6-12(8-14(10)16)15(19)18-13-4-2-3-11(7-13)9-17;1-10-5-6-12(8-14(10)16)15(19)17-13-4-2-3-11(7-13)9-18;1-5-2-3-6(8(10)11)4-7(5)9;8-7-3-1-2-6(4-7)5-9;6-1-3-4(7)8-2-9-5(3)10;1-4(2)3/h2-9,11H,10H2,1H3,(H,25,27)(H,22,23,24,26);2-8H,9H2,1H3,(H,18,19);2-8,18H,9H2,1H3,(H,17,19);2-4,8,10-11H,1H3;1-4,9H,5,8H2;1-2,6H,(H3,7,8,9,10);/b;;;;;6-1+;.
What are the key properties of 6-amino-5-methanimidoyl-1H-pyrimidine-4-thione;(3-aminophenyl)methanol;3-bromo-N-[3-(chloromethyl)phenyl]-4-methylbenzamide;3-bromo-N-[3-(hydroxymethyl)phenyl]-4-methylbenzamide;(3-bromo-4-methylphenyl)methanediol;3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;thionyl dichloride?
6-amino-5-methanimidoyl-1H-pyrimidine-4-thione;(3-aminophenyl)methanol;3-bromo-N-[3-(chloromethyl)phenyl]-4-methylbenzamide;3-bromo-N-[3-(hydroxymethyl)phenyl]-4-methylbenzamide;(3-bromo-4-methylphenyl)methanediol;3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;thionyl dichloride has a molecular weight of 1726.56 g/mol, XLogP of 17.48, 14 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-methanimidoyl-1H-pyrimidine-4-thione;(3-aminophenyl)methanol;3-bromo-N-[3-(chloromethyl)phenyl]-4-methylbenzamide;3-bromo-N-[3-(hydroxymethyl)phenyl]-4-methylbenzamide;(3-bromo-4-methylphenyl)methanediol;3-bromo-4-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;thionyl dichloride is sourced from PubChem (CID 157372959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).