2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone;ethane;(7-methyl-1-bicyclo[4.1.1]oct-5-enyl)methyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate

C36H53BrN4O3S2 — CID 142830562

IUPAC2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone;ethane;(7-methyl-1-bicyclo[4.1.1]oct-5-enyl)methyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate
SMILESCC.CC(COc1ccc(NC(=S)/N=C(\N)SCC23CCCC=C(C2)C3C)cc1)N(C)C.CCCc1cc(C(=O)CBr)ccc1O
InChIInChI=1S/C23H34N4OS2.C11H13BrO2.C2H6/c1-16(27(3)4)14-28-20-10-8-19(9-11-20)25-22(29)26-21(24)30-15-23-12-6-5-7-18(13-23)17(23)2;1-2-3-8-6-9(11(14)7-12)4-5-10(8)13;1-2/h7-11,16-17H,5-6,12-15H2,1-4H3,(H3,24,25,26,29);4-6,13H,2-3,7H2,1H3;1-2H3
InChIKeyXVNFUKPEOWCRDS-UHFFFAOYSA-N
MW733.88 g/mol
LogP8.85
Rot. Bonds11

About 2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone;ethane;(7-methyl-1-bicyclo[4.1.1]oct-5-enyl)methyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate

2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone;ethane;(7-methyl-1-bicyclo[4.1.1]oct-5-enyl)methyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate (PubChem CID 142830562) has the molecular formula C36H53BrN4O3S2 and a molecular weight of 733.88 g/mol. Its IUPAC name is 2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone;ethane;(7-methyl-1-bicyclo[4.1.1]oct-5-enyl)methyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate.

Molecular Properties

Compound Name2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone;ethane;(7-methyl-1-bicyclo[4.1.1]oct-5-enyl)methyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate
PubChem CID142830562
Molecular FormulaC36H53BrN4O3S2
Molecular Weight733.88 g/mol
Exact Mass732.27
IUPAC Name2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone;ethane;(7-methyl-1-bicyclo[4.1.1]oct-5-enyl)methyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate
SMILESCC.CC(COc1ccc(NC(=S)/N=C(\N)SCC23CCCC=C(C2)C3C)cc1)N(C)C.CCCc1cc(C(=O)CBr)ccc1O
InChIInChI=1S/C23H34N4OS2.C11H13BrO2.C2H6/c1-16(27(3)4)14-28-20-10-8-19(9-11-20)25-22(29)26-21(24)30-15-23-12-6-5-7-18(13-23)17(23)2;1-2-3-8-6-9(11(14)7-12)4-5-10(8)13;1-2/h7-11,16-17H,5-6,12-15H2,1-4H3,(H3,24,25,26,29);4-6,13H,2-3,7H2,1H3;1-2H3
InChIKeyXVNFUKPEOWCRDS-UHFFFAOYSA-N
XLogP8.85
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.88
LogP ≤ 58.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-bicyclo[4.1.0]hept-5-enylmethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;bromoethane;(Z)-but-2-ene
CID 142830647
ethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate
CID 23525752
[4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-ethyl-4-fluorophenyl)methanone;2-bromo-1-(3-ethyl-4-fluorophenyl)ethanone;ethyl N'-[[4-[(2R)-2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane
CID 159693098
(2-ethyl-2-methylhexyl) N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate
CID 142830477
bromoethane;(Z)-but-2-ene;(1-methylcyclohexyl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate
CID 142830572
(1-methylcyclohept-3-en-1-yl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate
CID 142830589
[4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-cyclopropylphenyl)methanone;2-bromo-1-(3-cyclopropylphenyl)ethanone;phosphanylmethyl N'-[[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]carbamothioyl]carbamimidothioate
CID 159572735
[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
ethyl N'-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamothioyl]carbamimidothioate
CID 23525751
[(3E)-3-ethylidene-2-methylheptyl] N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate
CID 142830643
tert-butyl N-[2-[4-[[(E)-[amino(cyclohexylmethylsulfanyl)methylidene]carbamothioyl]amino]phenoxy]ethyl]-N-ethylcarbamate
CID 142830504
(1-prop-2-enylcyclohexyl)methyl N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate
CID 142830456

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone;ethane;(7-methyl-1-bicyclo[4.1.1]oct-5-enyl)methyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate?
The IUPAC name of 2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone;ethane;(7-methyl-1-bicyclo[4.1.1]oct-5-enyl)methyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate (CID 142830562) is 2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone;ethane;(7-methyl-1-bicyclo[4.1.1]oct-5-enyl)methyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate.
What is the SMILES notation for 2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone;ethane;(7-methyl-1-bicyclo[4.1.1]oct-5-enyl)methyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate?
The canonical SMILES for 2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone;ethane;(7-methyl-1-bicyclo[4.1.1]oct-5-enyl)methyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate is CC.CC(COc1ccc(NC(=S)/N=C(\N)SCC23CCCC=C(C2)C3C)cc1)N(C)C.CCCc1cc(C(=O)CBr)ccc1O.
What is the InChIKey of 2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone;ethane;(7-methyl-1-bicyclo[4.1.1]oct-5-enyl)methyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate?
The InChIKey is XVNFUKPEOWCRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4OS2.C11H13BrO2.C2H6/c1-16(27(3)4)14-28-20-10-8-19(9-11-20)25-22(29)26-21(24)30-15-23-12-6-5-7-18(13-23)17(23)2;1-2-3-8-6-9(11(14)7-12)4-5-10(8)13;1-2/h7-11,16-17H,5-6,12-15H2,1-4H3,(H3,24,25,26,29);4-6,13H,2-3,7H2,1H3;1-2H3.
What are the key properties of 2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone;ethane;(7-methyl-1-bicyclo[4.1.1]oct-5-enyl)methyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate?
2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone;ethane;(7-methyl-1-bicyclo[4.1.1]oct-5-enyl)methyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate has a molecular weight of 733.88 g/mol, XLogP of 8.85, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-hydroxy-3-propylphenyl)ethanone;ethane;(7-methyl-1-bicyclo[4.1.1]oct-5-enyl)methyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate is sourced from PubChem (CID 142830562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).