1-(2-bromoacetyl)-4-(diazonioamino)benzene;but-3-yn-2-ol;4-[4-(diazonioamino)phenyl]-2-[4-(diethylamino)-2-methylanilino]-1,3-thiazole;1-[1-[4-[2-[4-(diethylamino)-2-methylanilino]-1,3-thiazol-4-yl]phenyl]triazol-4-yl]ethanol;[4-(diethylamino)-2-methylphenyl]thiourea;ethanol

C70H89BrN18O4S3+2 — CID 158031027

IUPAC1-(2-bromoacetyl)-4-(diazonioamino)benzene;but-3-yn-2-ol;4-[4-(diazonioamino)phenyl]-2-[4-(diethylamino)-2-methylanilino]-1,3-thiazole;1-[1-[4-[2-[4-(diethylamino)-2-methylanilino]-1,3-thiazol-4-yl]phenyl]triazol-4-yl]ethanol;[4-(diethylamino)-2-methylphenyl]thiourea;ethanol
SMILESC#CC(C)O.CCN(CC)c1ccc(NC(N)=S)c(C)c1.CCN(CC)c1ccc(Nc2nc(-c3ccc(-n4cc(C(C)O)nn4)cc3)cs2)c(C)c1.CCN(CC)c1ccc(Nc2nc(-c3ccc(N[N+]#N)cc3)cs2)c(C)c1.CCO.N#[N+]Nc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C24H28N6OS.C20H23N6S.C12H19N3S.C8H6BrN3O.C4H6O.C2H6O/c1-5-29(6-2)20-11-12-21(16(3)13-20)25-24-26-23(15-32-24)18-7-9-19(10-8-18)30-14-22(17(4)31)27-28-30;1-4-26(5-2)17-10-11-18(14(3)12-17)22-20-23-19(13-27-20)15-6-8-16(9-7-15)24-25-21;1-4-15(5-2)10-6-7-11(9(3)8-10)14-12(13)16;9-5-8(13)6-1-3-7(4-2-6)11-12-10;1-3-4(2)5;1-2-3/h7-15,17,31H,5-6H2,1-4H3,(H,25,26);6-13,24H,4-5H2,1-3H3,(H,22,23);6-8H,4-5H2,1-3H3,(H3,13,14,16);1-4H,5H2;1,4-5H,2H3;3H,2H2,1H3/q;+1;;;;/p+1
InChIKeyFHEGQYQCOKJUOC-UHFFFAOYSA-O
MW1422.71 g/mol
LogP16.17
Rot. Bonds22

About 1-(2-bromoacetyl)-4-(diazonioamino)benzene;but-3-yn-2-ol;4-[4-(diazonioamino)phenyl]-2-[4-(diethylamino)-2-methylanilino]-1,3-thiazole;1-[1-[4-[2-[4-(diethylamino)-2-methylanilino]-1,3-thiazol-4-yl]phenyl]triazol-4-yl]ethanol;[4-(diethylamino)-2-methylphenyl]thiourea;ethanol

1-(2-bromoacetyl)-4-(diazonioamino)benzene;but-3-yn-2-ol;4-[4-(diazonioamino)phenyl]-2-[4-(diethylamino)-2-methylanilino]-1,3-thiazole;1-[1-[4-[2-[4-(diethylamino)-2-methylanilino]-1,3-thiazol-4-yl]phenyl]triazol-4-yl]ethanol;[4-(diethylamino)-2-methylphenyl]thiourea;ethanol (PubChem CID 158031027) has the molecular formula C70H89BrN18O4S3+2 and a molecular weight of 1422.71 g/mol. Its IUPAC name is 1-(2-bromoacetyl)-4-(diazonioamino)benzene;but-3-yn-2-ol;4-[4-(diazonioamino)phenyl]-2-[4-(diethylamino)-2-methylanilino]-1,3-thiazole;1-[1-[4-[2-[4-(diethylamino)-2-methylanilino]-1,3-thiazol-4-yl]phenyl]triazol-4-yl]ethanol;[4-(diethylamino)-2-methylphenyl]thiourea;ethanol.

Molecular Properties

Compound Name1-(2-bromoacetyl)-4-(diazonioamino)benzene;but-3-yn-2-ol;4-[4-(diazonioamino)phenyl]-2-[4-(diethylamino)-2-methylanilino]-1,3-thiazole;1-[1-[4-[2-[4-(diethylamino)-2-methylanilino]-1,3-thiazol-4-yl]phenyl]triazol-4-yl]ethanol;[4-(diethylamino)-2-methylphenyl]thiourea;ethanol
PubChem CID158031027
Molecular FormulaC70H89BrN18O4S3+2
Molecular Weight1422.71 g/mol
Exact Mass1420.56
IUPAC Name1-(2-bromoacetyl)-4-(diazonioamino)benzene;but-3-yn-2-ol;4-[4-(diazonioamino)phenyl]-2-[4-(diethylamino)-2-methylanilino]-1,3-thiazole;1-[1-[4-[2-[4-(diethylamino)-2-methylanilino]-1,3-thiazol-4-yl]phenyl]triazol-4-yl]ethanol;[4-(diethylamino)-2-methylphenyl]thiourea;ethanol
SMILESC#CC(C)O.CCN(CC)c1ccc(NC(N)=S)c(C)c1.CCN(CC)c1ccc(Nc2nc(-c3ccc(-n4cc(C(C)O)nn4)cc3)cs2)c(C)c1.CCN(CC)c1ccc(Nc2nc(-c3ccc(N[N+]#N)cc3)cs2)c(C)c1.CCO.N#[N+]Nc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C24H28N6OS.C20H23N6S.C12H19N3S.C8H6BrN3O.C4H6O.C2H6O/c1-5-29(6-2)20-11-12-21(16(3)13-20)25-24-26-23(15-32-24)18-7-9-19(10-8-18)30-14-22(17(4)31)27-28-30;1-4-26(5-2)17-10-11-18(14(3)12-17)22-20-23-19(13-27-20)15-6-8-16(9-7-15)24-25-21;1-4-15(5-2)10-6-7-11(9(3)8-10)14-12(13)16;9-5-8(13)6-1-3-7(4-2-6)11-12-10;1-3-4(2)5;1-2-3/h7-15,17,31H,5-6H2,1-4H3,(H,25,26);6-13,24H,4-5H2,1-3H3,(H,22,23);6-8H,4-5H2,1-3H3,(H3,13,14,16);1-4H,5H2;1,4-5H,2H3;3H,2H2,1H3/q;+1;;;;/p+1
InChIKeyFHEGQYQCOKJUOC-UHFFFAOYSA-O
XLogP16.17
TPSA286.44 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001422.71
LogP ≤ 516.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(2-bromoacetyl)-4-(diazonioamino)benzene;but-3-yn-2-ol;4-[4-(diazonioamino)phenyl]-2-[4-(diethylamino)-2-methylanilino]-1,3-thiazole;1-[1-[4-[2-[4-(diethylamino)-2-methylanilino]-1,3-thiazol-4-yl]phenyl]triazol-4-yl]ethanol;[4-(diethylamino)-2-methylphenyl]thiourea;ethanol with MolForge

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Related Compounds

1-(4-azidophenyl)-2-bromoethanone;1-N-[4-(4-azidophenyl)-1,3-thiazol-2-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine;but-3-yn-2-ol;1-[1-[4-[2-[4-(diethylamino)-2-methylanilino]-1,3-thiazol-4-yl]phenyl]triazol-4-yl]ethanol;[4-(diethylamino)-2-methylphenyl]thiourea;ethanol
CID 160688499
1-[4-[2-[4-[ethyl(2-methoxyethyl)amino]-2-methylanilino]-1,3-thiazol-4-yl]phenyl]-1,2,4-triazole-3-carboxamide
CID 59429774
2-bromo-1-pyridin-4-ylethanone;N-(4-methoxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;(4-methoxyphenyl)thiourea
CID 160587223
N-[4-(diethylamino)-2-methylphenyl]-2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide
CID 16955454
ethyl 4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 58910528
4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine
CID 58910537
N-[4-[2-(4-hydroxy-2-methylanilino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 972851
1-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine;hydrobromide
CID 2877699
ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoate;hydrobromide
CID 160990265
4-(diethylamino)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4646217
1-N-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-4-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine
CID 58910581
N-(3,5-dichlorophenyl)-4-[4-(diethylamino)phenyl]-1,3-thiazol-2-amine
CID 59429719

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoacetyl)-4-(diazonioamino)benzene;but-3-yn-2-ol;4-[4-(diazonioamino)phenyl]-2-[4-(diethylamino)-2-methylanilino]-1,3-thiazole;1-[1-[4-[2-[4-(diethylamino)-2-methylanilino]-1,3-thiazol-4-yl]phenyl]triazol-4-yl]ethanol;[4-(diethylamino)-2-methylphenyl]thiourea;ethanol?
The IUPAC name of 1-(2-bromoacetyl)-4-(diazonioamino)benzene;but-3-yn-2-ol;4-[4-(diazonioamino)phenyl]-2-[4-(diethylamino)-2-methylanilino]-1,3-thiazole;1-[1-[4-[2-[4-(diethylamino)-2-methylanilino]-1,3-thiazol-4-yl]phenyl]triazol-4-yl]ethanol;[4-(diethylamino)-2-methylphenyl]thiourea;ethanol (CID 158031027) is 1-(2-bromoacetyl)-4-(diazonioamino)benzene;but-3-yn-2-ol;4-[4-(diazonioamino)phenyl]-2-[4-(diethylamino)-2-methylanilino]-1,3-thiazole;1-[1-[4-[2-[4-(diethylamino)-2-methylanilino]-1,3-thiazol-4-yl]phenyl]triazol-4-yl]ethanol;[4-(diethylamino)-2-methylphenyl]thiourea;ethanol.
What is the SMILES notation for 1-(2-bromoacetyl)-4-(diazonioamino)benzene;but-3-yn-2-ol;4-[4-(diazonioamino)phenyl]-2-[4-(diethylamino)-2-methylanilino]-1,3-thiazole;1-[1-[4-[2-[4-(diethylamino)-2-methylanilino]-1,3-thiazol-4-yl]phenyl]triazol-4-yl]ethanol;[4-(diethylamino)-2-methylphenyl]thiourea;ethanol?
The canonical SMILES for 1-(2-bromoacetyl)-4-(diazonioamino)benzene;but-3-yn-2-ol;4-[4-(diazonioamino)phenyl]-2-[4-(diethylamino)-2-methylanilino]-1,3-thiazole;1-[1-[4-[2-[4-(diethylamino)-2-methylanilino]-1,3-thiazol-4-yl]phenyl]triazol-4-yl]ethanol;[4-(diethylamino)-2-methylphenyl]thiourea;ethanol is C#CC(C)O.CCN(CC)c1ccc(NC(N)=S)c(C)c1.CCN(CC)c1ccc(Nc2nc(-c3ccc(-n4cc(C(C)O)nn4)cc3)cs2)c(C)c1.CCN(CC)c1ccc(Nc2nc(-c3ccc(N[N+]#N)cc3)cs2)c(C)c1.CCO.N#[N+]Nc1ccc(C(=O)CBr)cc1.
What is the InChIKey of 1-(2-bromoacetyl)-4-(diazonioamino)benzene;but-3-yn-2-ol;4-[4-(diazonioamino)phenyl]-2-[4-(diethylamino)-2-methylanilino]-1,3-thiazole;1-[1-[4-[2-[4-(diethylamino)-2-methylanilino]-1,3-thiazol-4-yl]phenyl]triazol-4-yl]ethanol;[4-(diethylamino)-2-methylphenyl]thiourea;ethanol?
The InChIKey is FHEGQYQCOKJUOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N6OS.C20H23N6S.C12H19N3S.C8H6BrN3O.C4H6O.C2H6O/c1-5-29(6-2)20-11-12-21(16(3)13-20)25-24-26-23(15-32-24)18-7-9-19(10-8-18)30-14-22(17(4)31)27-28-30;1-4-26(5-2)17-10-11-18(14(3)12-17)22-20-23-19(13-27-20)15-6-8-16(9-7-15)24-25-21;1-4-15(5-2)10-6-7-11(9(3)8-10)14-12(13)16;9-5-8(13)6-1-3-7(4-2-6)11-12-10;1-3-4(2)5;1-2-3/h7-15,17,31H,5-6H2,1-4H3,(H,25,26);6-13,24H,4-5H2,1-3H3,(H,22,23);6-8H,4-5H2,1-3H3,(H3,13,14,16);1-4H,5H2;1,4-5H,2H3;3H,2H2,1H3/q;+1;;;;/p+1.
What are the key properties of 1-(2-bromoacetyl)-4-(diazonioamino)benzene;but-3-yn-2-ol;4-[4-(diazonioamino)phenyl]-2-[4-(diethylamino)-2-methylanilino]-1,3-thiazole;1-[1-[4-[2-[4-(diethylamino)-2-methylanilino]-1,3-thiazol-4-yl]phenyl]triazol-4-yl]ethanol;[4-(diethylamino)-2-methylphenyl]thiourea;ethanol?
1-(2-bromoacetyl)-4-(diazonioamino)benzene;but-3-yn-2-ol;4-[4-(diazonioamino)phenyl]-2-[4-(diethylamino)-2-methylanilino]-1,3-thiazole;1-[1-[4-[2-[4-(diethylamino)-2-methylanilino]-1,3-thiazol-4-yl]phenyl]triazol-4-yl]ethanol;[4-(diethylamino)-2-methylphenyl]thiourea;ethanol has a molecular weight of 1422.71 g/mol, XLogP of 16.17, 22 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoacetyl)-4-(diazonioamino)benzene;but-3-yn-2-ol;4-[4-(diazonioamino)phenyl]-2-[4-(diethylamino)-2-methylanilino]-1,3-thiazole;1-[1-[4-[2-[4-(diethylamino)-2-methylanilino]-1,3-thiazol-4-yl]phenyl]triazol-4-yl]ethanol;[4-(diethylamino)-2-methylphenyl]thiourea;ethanol is sourced from PubChem (CID 158031027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).