1-bromo-1-(4-methylsulfonylphenyl)propan-2-one;2,4-dimethyl-5-(4-methylsulfonylphenyl)-1,3-thiazole;ethanethioamide;methane

C28H45BrN2O5S4 — CID 159780049

IUPAC1-bromo-1-(4-methylsulfonylphenyl)propan-2-one;2,4-dimethyl-5-(4-methylsulfonylphenyl)-1,3-thiazole;ethanethioamide;methane
SMILESC.C.C.C.CC(=O)C(Br)c1ccc(S(C)(=O)=O)cc1.CC(N)=S.Cc1nc(C)c(-c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C12H13NO2S2.C10H11BrO3S.C2H5NS.4CH4/c1-8-12(16-9(2)13-8)10-4-6-11(7-5-10)17(3,14)15;1-7(12)10(11)8-3-5-9(6-4-8)15(2,13)14;1-2(3)4;;;;/h4-7H,1-3H3;3-6,10H,1-2H3;1H3,(H2,3,4);4*1H4
InChIKeyNHFWZEZCCOPXNC-UHFFFAOYSA-N
MW697.85 g/mol
LogP7.78
Rot. Bonds5

About 1-bromo-1-(4-methylsulfonylphenyl)propan-2-one;2,4-dimethyl-5-(4-methylsulfonylphenyl)-1,3-thiazole;ethanethioamide;methane

1-bromo-1-(4-methylsulfonylphenyl)propan-2-one;2,4-dimethyl-5-(4-methylsulfonylphenyl)-1,3-thiazole;ethanethioamide;methane (PubChem CID 159780049) has the molecular formula C28H45BrN2O5S4 and a molecular weight of 697.85 g/mol. Its IUPAC name is 1-bromo-1-(4-methylsulfonylphenyl)propan-2-one;2,4-dimethyl-5-(4-methylsulfonylphenyl)-1,3-thiazole;ethanethioamide;methane.

Molecular Properties

Compound Name1-bromo-1-(4-methylsulfonylphenyl)propan-2-one;2,4-dimethyl-5-(4-methylsulfonylphenyl)-1,3-thiazole;ethanethioamide;methane
PubChem CID159780049
Molecular FormulaC28H45BrN2O5S4
Molecular Weight697.85 g/mol
Exact Mass696.14
IUPAC Name1-bromo-1-(4-methylsulfonylphenyl)propan-2-one;2,4-dimethyl-5-(4-methylsulfonylphenyl)-1,3-thiazole;ethanethioamide;methane
SMILESC.C.C.C.CC(=O)C(Br)c1ccc(S(C)(=O)=O)cc1.CC(N)=S.Cc1nc(C)c(-c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C12H13NO2S2.C10H11BrO3S.C2H5NS.4CH4/c1-8-12(16-9(2)13-8)10-4-6-11(7-5-10)17(3,14)15;1-7(12)10(11)8-3-5-9(6-4-8)15(2,13)14;1-2(3)4;;;;/h4-7H,1-3H3;3-6,10H,1-2H3;1H3,(H2,3,4);4*1H4
InChIKeyNHFWZEZCCOPXNC-UHFFFAOYSA-N
XLogP7.78
TPSA124.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.85
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-1-(4-methylsulfonylphenyl)propan-2-one
CID 22943544
1-(4-hydroxybutyl)-3-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea
CID 11326568
2-bromo-2-(4-methylsulfonylphenyl)-1-phenylethanone
CID 15315212
3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]propanoic acid
CID 122569718
4-(cyclopropylmethoxy)-2-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazole
CID 44545556
2,4-dimethyl-5-phenyl-1,3-thiazole;fluoroform
CID 159404933
(E)-3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]prop-2-enamide
CID 160618025
2-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)phenyl]propanal
CID 175258967
1-[bromo-(4-methylsulfonylphenyl)methyl]-4-phenylbenzene
CID 22767119
2-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxamide
CID 141096444
2-methyl-5-(4-methylsulfonylphenyl)benzamide
CID 142718216
amino-(4-methylsulfonylphenyl)methanol
CID 116939660

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-(4-methylsulfonylphenyl)propan-2-one;2,4-dimethyl-5-(4-methylsulfonylphenyl)-1,3-thiazole;ethanethioamide;methane?
The IUPAC name of 1-bromo-1-(4-methylsulfonylphenyl)propan-2-one;2,4-dimethyl-5-(4-methylsulfonylphenyl)-1,3-thiazole;ethanethioamide;methane (CID 159780049) is 1-bromo-1-(4-methylsulfonylphenyl)propan-2-one;2,4-dimethyl-5-(4-methylsulfonylphenyl)-1,3-thiazole;ethanethioamide;methane.
What is the SMILES notation for 1-bromo-1-(4-methylsulfonylphenyl)propan-2-one;2,4-dimethyl-5-(4-methylsulfonylphenyl)-1,3-thiazole;ethanethioamide;methane?
The canonical SMILES for 1-bromo-1-(4-methylsulfonylphenyl)propan-2-one;2,4-dimethyl-5-(4-methylsulfonylphenyl)-1,3-thiazole;ethanethioamide;methane is C.C.C.C.CC(=O)C(Br)c1ccc(S(C)(=O)=O)cc1.CC(N)=S.Cc1nc(C)c(-c2ccc(S(C)(=O)=O)cc2)s1.
What is the InChIKey of 1-bromo-1-(4-methylsulfonylphenyl)propan-2-one;2,4-dimethyl-5-(4-methylsulfonylphenyl)-1,3-thiazole;ethanethioamide;methane?
The InChIKey is NHFWZEZCCOPXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S2.C10H11BrO3S.C2H5NS.4CH4/c1-8-12(16-9(2)13-8)10-4-6-11(7-5-10)17(3,14)15;1-7(12)10(11)8-3-5-9(6-4-8)15(2,13)14;1-2(3)4;;;;/h4-7H,1-3H3;3-6,10H,1-2H3;1H3,(H2,3,4);4*1H4.
What are the key properties of 1-bromo-1-(4-methylsulfonylphenyl)propan-2-one;2,4-dimethyl-5-(4-methylsulfonylphenyl)-1,3-thiazole;ethanethioamide;methane?
1-bromo-1-(4-methylsulfonylphenyl)propan-2-one;2,4-dimethyl-5-(4-methylsulfonylphenyl)-1,3-thiazole;ethanethioamide;methane has a molecular weight of 697.85 g/mol, XLogP of 7.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-(4-methylsulfonylphenyl)propan-2-one;2,4-dimethyl-5-(4-methylsulfonylphenyl)-1,3-thiazole;ethanethioamide;methane is sourced from PubChem (CID 159780049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).