bromoethane;(Z)-but-2-ene;(1-methylcyclohexyl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate

C28H49BrN4OS2 — CID 142830572

IUPACbromoethane;(Z)-but-2-ene;(1-methylcyclohexyl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate
SMILESC/C=C\C.CCBr.CN(C)C(C)(C)COc1ccc(NC(=S)/N=C(\N)SCC2(C)CCCCC2)cc1
InChIInChI=1S/C22H36N4OS2.C4H8.C2H5Br/c1-21(2,26(4)5)15-27-18-11-9-17(10-12-18)24-20(28)25-19(23)29-16-22(3)13-7-6-8-14-22;1-3-4-2;1-2-3/h9-12H,6-8,13-16H2,1-5H3,(H3,23,24,25,28);3-4H,1-2H3;2H2,1H3/b;4-3-;
InChIKeyJRIWTMZQOTVNFO-LWFKIUJUSA-N
MW601.77 g/mol
LogP8.10
Rot. Bonds7

About bromoethane;(Z)-but-2-ene;(1-methylcyclohexyl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate

bromoethane;(Z)-but-2-ene;(1-methylcyclohexyl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate (PubChem CID 142830572) has the molecular formula C28H49BrN4OS2 and a molecular weight of 601.77 g/mol. Its IUPAC name is bromoethane;(Z)-but-2-ene;(1-methylcyclohexyl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate.

Molecular Properties

Compound Namebromoethane;(Z)-but-2-ene;(1-methylcyclohexyl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate
PubChem CID142830572
Molecular FormulaC28H49BrN4OS2
Molecular Weight601.77 g/mol
Exact Mass600.25
IUPAC Namebromoethane;(Z)-but-2-ene;(1-methylcyclohexyl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate
SMILESC/C=C\C.CCBr.CN(C)C(C)(C)COc1ccc(NC(=S)/N=C(\N)SCC2(C)CCCCC2)cc1
InChIInChI=1S/C22H36N4OS2.C4H8.C2H5Br/c1-21(2,26(4)5)15-27-18-11-9-17(10-12-18)24-20(28)25-19(23)29-16-22(3)13-7-6-8-14-22;1-3-4-2;1-2-3/h9-12H,6-8,13-16H2,1-5H3,(H3,23,24,25,28);3-4H,1-2H3;2H2,1H3/b;4-3-;
InChIKeyJRIWTMZQOTVNFO-LWFKIUJUSA-N
XLogP8.10
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylcyclohept-3-en-1-yl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate
CID 142830589
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)ethoxy]phenyl]carbamothioyl]carbamimidothioate
CID 23525751
ethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate
CID 23525752
(1-prop-2-enylcyclohexyl)methyl N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate
CID 142830456
[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
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
[(3E)-3-ethylidene-2-methylheptyl] N'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamothioyl]carbamimidothioate
CID 142830643
(2-ethyl-2-methylhexyl) N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate
CID 142830477
tert-butyl N-[2-[4-[[(E)-[amino(cyclohexylmethylsulfanyl)methylidene]carbamothioyl]amino]phenoxy]ethyl]-N-ethylcarbamate
CID 142830504
4-[2-(dimethylamino)-2-methylpropoxy]-N'-hydroxybenzenecarboximidamide
CID 79679480
1-[4-[(1S)-1-aminoethyl]phenoxy]-N,N,2-trimethylpropan-2-amine
CID 79680323

Frequently Asked Questions

What is the IUPAC name of bromoethane;(Z)-but-2-ene;(1-methylcyclohexyl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate?
The IUPAC name of bromoethane;(Z)-but-2-ene;(1-methylcyclohexyl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate (CID 142830572) is bromoethane;(Z)-but-2-ene;(1-methylcyclohexyl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate.
What is the SMILES notation for bromoethane;(Z)-but-2-ene;(1-methylcyclohexyl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate?
The canonical SMILES for bromoethane;(Z)-but-2-ene;(1-methylcyclohexyl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate is C/C=C\C.CCBr.CN(C)C(C)(C)COc1ccc(NC(=S)/N=C(\N)SCC2(C)CCCCC2)cc1.
What is the InChIKey of bromoethane;(Z)-but-2-ene;(1-methylcyclohexyl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate?
The InChIKey is JRIWTMZQOTVNFO-LWFKIUJUSA-N. The full InChI is InChI=1S/C22H36N4OS2.C4H8.C2H5Br/c1-21(2,26(4)5)15-27-18-11-9-17(10-12-18)24-20(28)25-19(23)29-16-22(3)13-7-6-8-14-22;1-3-4-2;1-2-3/h9-12H,6-8,13-16H2,1-5H3,(H3,23,24,25,28);3-4H,1-2H3;2H2,1H3/b;4-3-;.
What are the key properties of bromoethane;(Z)-but-2-ene;(1-methylcyclohexyl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate?
bromoethane;(Z)-but-2-ene;(1-methylcyclohexyl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate has a molecular weight of 601.77 g/mol, XLogP of 8.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromoethane;(Z)-but-2-ene;(1-methylcyclohexyl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate is sourced from PubChem (CID 142830572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).