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

C70H87BrN18O4S3 — CID 160688499

IUPAC1-(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
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.C20H22N6S.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);6-13H,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
InChIKeyRPCBPUAJECLHKZ-UHFFFAOYSA-N
MW1420.69 g/mol
LogP17.69
Rot. Bonds22

About 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

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 (PubChem CID 160688499) has the molecular formula C70H87BrN18O4S3 and a molecular weight of 1420.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID160688499
Molecular FormulaC70H87BrN18O4S3
Molecular Weight1420.69 g/mol
Exact Mass1418.55
IUPAC Name1-(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
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.C20H22N6S.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);6-13H,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
InChIKeyRPCBPUAJECLHKZ-UHFFFAOYSA-N
XLogP17.69
TPSA303.60 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001420.69
LogP ≤ 517.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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-(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?
The InChIKey is RPCBPUAJECLHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6OS.C20H22N6S.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);6-13H,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.
What are the key properties of 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?
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 has a molecular weight of 1420.69 g/mol, XLogP of 17.69, 22 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160688499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).