bromo N-[4-methyl-2-[3-(4-methylphenyl)-3-oxopropanoyl]phenyl]carbamodithioate

C18H16BrNO2S2 — CID 91550100

IUPACbromo N-[4-methyl-2-[3-(4-methylphenyl)-3-oxopropanoyl]phenyl]carbamodithioate
SMILESCc1ccc(C(=O)CC(=O)c2cc(C)ccc2NC(=S)SBr)cc1
InChIInChI=1S/C18H16BrNO2S2/c1-11-3-6-13(7-4-11)16(21)10-17(22)14-9-12(2)5-8-15(14)20-18(23)24-19/h3-9H,10H2,1-2H3,(H,20,23)
InChIKeyJGAJGVKKEWZVPT-UHFFFAOYSA-N
MW422.37 g/mol
LogP5.50
Rot. Bonds5

About bromo N-[4-methyl-2-[3-(4-methylphenyl)-3-oxopropanoyl]phenyl]carbamodithioate

bromo N-[4-methyl-2-[3-(4-methylphenyl)-3-oxopropanoyl]phenyl]carbamodithioate (PubChem CID 91550100) has the molecular formula C18H16BrNO2S2 and a molecular weight of 422.37 g/mol. Its IUPAC name is bromo N-[4-methyl-2-[3-(4-methylphenyl)-3-oxopropanoyl]phenyl]carbamodithioate.

Molecular Properties

Compound Namebromo N-[4-methyl-2-[3-(4-methylphenyl)-3-oxopropanoyl]phenyl]carbamodithioate
PubChem CID91550100
Molecular FormulaC18H16BrNO2S2
Molecular Weight422.37 g/mol
Exact Mass420.98
IUPAC Namebromo N-[4-methyl-2-[3-(4-methylphenyl)-3-oxopropanoyl]phenyl]carbamodithioate
SMILESCc1ccc(C(=O)CC(=O)c2cc(C)ccc2NC(=S)SBr)cc1
InChIInChI=1S/C18H16BrNO2S2/c1-11-3-6-13(7-4-11)16(21)10-17(22)14-9-12(2)5-8-15(14)20-18(23)24-19/h3-9H,10H2,1-2H3,(H,20,23)
InChIKeyJGAJGVKKEWZVPT-UHFFFAOYSA-N
XLogP5.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.37
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(benzenecarbonothioyl)-4-methylphenyl]-2-bromoacetamide
CID 154369809
1-(4-bromophenyl)-3-(2-hydroxy-4-methylphenyl)propane-1,3-dione
CID 877755
1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
CID 776153
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
1-(2-hydroxy-5-methylphenyl)-3-(4-nitrophenyl)propane-1,3-dione
CID 10566042
1-(2,4-dimethylphenyl)-3-[4-(2-hydroxyethoxy)phenyl]propane-1,3-dione
CID 139946472
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 18428766
1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 62914265
5-chloro-2-[(4-methylbenzoyl)amino]benzamide
CID 46934109
3-(2,4-dimethylphenyl)-N-methyl-3-oxopropanethioamide
CID 142659824
3-amino-N-(2-chloro-4-methylphenyl)-3-sulfanylidenepropanamide
CID 28967971
N-(2-benzoyl-4-methylphenyl)-2-piperidin-1-ylacetamide
CID 1360092

Frequently Asked Questions

What is the IUPAC name of bromo N-[4-methyl-2-[3-(4-methylphenyl)-3-oxopropanoyl]phenyl]carbamodithioate?
The IUPAC name of bromo N-[4-methyl-2-[3-(4-methylphenyl)-3-oxopropanoyl]phenyl]carbamodithioate (CID 91550100) is bromo N-[4-methyl-2-[3-(4-methylphenyl)-3-oxopropanoyl]phenyl]carbamodithioate.
What is the SMILES notation for bromo N-[4-methyl-2-[3-(4-methylphenyl)-3-oxopropanoyl]phenyl]carbamodithioate?
The canonical SMILES for bromo N-[4-methyl-2-[3-(4-methylphenyl)-3-oxopropanoyl]phenyl]carbamodithioate is Cc1ccc(C(=O)CC(=O)c2cc(C)ccc2NC(=S)SBr)cc1.
What is the InChIKey of bromo N-[4-methyl-2-[3-(4-methylphenyl)-3-oxopropanoyl]phenyl]carbamodithioate?
The InChIKey is JGAJGVKKEWZVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO2S2/c1-11-3-6-13(7-4-11)16(21)10-17(22)14-9-12(2)5-8-15(14)20-18(23)24-19/h3-9H,10H2,1-2H3,(H,20,23).
What are the key properties of bromo N-[4-methyl-2-[3-(4-methylphenyl)-3-oxopropanoyl]phenyl]carbamodithioate?
bromo N-[4-methyl-2-[3-(4-methylphenyl)-3-oxopropanoyl]phenyl]carbamodithioate has a molecular weight of 422.37 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromo N-[4-methyl-2-[3-(4-methylphenyl)-3-oxopropanoyl]phenyl]carbamodithioate is sourced from PubChem (CID 91550100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).