[4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;phosphanylmethyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate

C49H66BrN8O4PS3 — CID 157094533

IUPAC[4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;phosphanylmethyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate
SMILESCCc1cccc(C(=O)CBr)c1.CCc1cccc(C(=O)c2sc(Nc3ccc(OCC(C)(C)N(C)C)cc3)nc2N)c1.CN(C)C(C)(C)COc1ccc(NC(=S)N=C(N)SCP)cc1
InChIInChI=1S/C24H30N4O2S.C15H25N4OPS2.C10H11BrO/c1-6-16-8-7-9-17(14-16)20(29)21-22(25)27-23(31-21)26-18-10-12-19(13-11-18)30-15-24(2,3)28(4)5;1-15(2,19(3)4)9-20-12-7-5-11(6-8-12)17-14(22)18-13(16)23-10-21;1-2-8-4-3-5-9(6-8)10(12)7-11/h7-14H,6,15,25H2,1-5H3,(H,26,27);5-8H,9-10,21H2,1-4H3,(H3,16,17,18,22);3-6H,2,7H2,1H3
InChIKeyAFBAEWHZEAHDGV-UHFFFAOYSA-N
MW1038.20 g/mol
LogP10.79
Rot. Bonds18

About [4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;phosphanylmethyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate

[4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;phosphanylmethyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate (PubChem CID 157094533) has the molecular formula C49H66BrN8O4PS3 and a molecular weight of 1038.20 g/mol. Its IUPAC name is [4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;phosphanylmethyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate.

Molecular Properties

Compound Name[4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;phosphanylmethyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate
PubChem CID157094533
Molecular FormulaC49H66BrN8O4PS3
Molecular Weight1038.20 g/mol
Exact Mass1036.33
IUPAC Name[4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;phosphanylmethyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate
SMILESCCc1cccc(C(=O)CBr)c1.CCc1cccc(C(=O)c2sc(Nc3ccc(OCC(C)(C)N(C)C)cc3)nc2N)c1.CN(C)C(C)(C)COc1ccc(NC(=S)N=C(N)SCP)cc1
InChIInChI=1S/C24H30N4O2S.C15H25N4OPS2.C10H11BrO/c1-6-16-8-7-9-17(14-16)20(29)21-22(25)27-23(31-21)26-18-10-12-19(13-11-18)30-15-24(2,3)28(4)5;1-15(2,19(3)4)9-20-12-7-5-11(6-8-12)17-14(22)18-13(16)23-10-21;1-2-8-4-3-5-9(6-8)10(12)7-11/h7-14H,6,15,25H2,1-5H3,(H,26,27);5-8H,9-10,21H2,1-4H3,(H3,16,17,18,22);3-6H,2,7H2,1H3
InChIKeyAFBAEWHZEAHDGV-UHFFFAOYSA-N
XLogP10.79
TPSA160.43 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.20
LogP ≤ 510.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;phosphanylmethyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate?
The IUPAC name of [4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;phosphanylmethyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate (CID 157094533) is [4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;phosphanylmethyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate.
What is the SMILES notation for [4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;phosphanylmethyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate?
The canonical SMILES for [4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;phosphanylmethyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate is CCc1cccc(C(=O)CBr)c1.CCc1cccc(C(=O)c2sc(Nc3ccc(OCC(C)(C)N(C)C)cc3)nc2N)c1.CN(C)C(C)(C)COc1ccc(NC(=S)N=C(N)SCP)cc1.
What is the InChIKey of [4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;phosphanylmethyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate?
The InChIKey is AFBAEWHZEAHDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S.C15H25N4OPS2.C10H11BrO/c1-6-16-8-7-9-17(14-16)20(29)21-22(25)27-23(31-21)26-18-10-12-19(13-11-18)30-15-24(2,3)28(4)5;1-15(2,19(3)4)9-20-12-7-5-11(6-8-12)17-14(22)18-13(16)23-10-21;1-2-8-4-3-5-9(6-8)10(12)7-11/h7-14H,6,15,25H2,1-5H3,(H,26,27);5-8H,9-10,21H2,1-4H3,(H3,16,17,18,22);3-6H,2,7H2,1H3.
What are the key properties of [4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;phosphanylmethyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate?
[4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;phosphanylmethyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate has a molecular weight of 1038.20 g/mol, XLogP of 10.79, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;phosphanylmethyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate is sourced from PubChem (CID 157094533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).