2-(4-bromo-2-methylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylacetohydrazide

C15H21BrN2O3S2 — CID 55452932

IUPAC2-(4-bromo-2-methylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylacetohydrazide
SMILESCc1cc(Br)ccc1SCC(=O)N(C1CCS(=O)(=O)C1)N(C)C
InChIInChI=1S/C15H21BrN2O3S2/c1-11-8-12(16)4-5-14(11)22-9-15(19)18(17(2)3)13-6-7-23(20,21)10-13/h4-5,8,13H,6-7,9-10H2,1-3H3
InChIKeyMCFYLCFMSSVKEG-UHFFFAOYSA-N
MW421.38 g/mol
LogP2.34
Rot. Bonds5

About 2-(4-bromo-2-methylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylacetohydrazide

2-(4-bromo-2-methylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylacetohydrazide (PubChem CID 55452932) has the molecular formula C15H21BrN2O3S2 and a molecular weight of 421.38 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylacetohydrazide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylacetohydrazide
PubChem CID55452932
Molecular FormulaC15H21BrN2O3S2
Molecular Weight421.38 g/mol
Exact Mass420.02
IUPAC Name2-(4-bromo-2-methylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylacetohydrazide
SMILESCc1cc(Br)ccc1SCC(=O)N(C1CCS(=O)(=O)C1)N(C)C
InChIInChI=1S/C15H21BrN2O3S2/c1-11-8-12(16)4-5-14(11)22-9-15(19)18(17(2)3)13-6-7-23(20,21)10-13/h4-5,8,13H,6-7,9-10H2,1-3H3
InChIKeyMCFYLCFMSSVKEG-UHFFFAOYSA-N
XLogP2.34
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 46620433
2-(2,4-dimethylphenyl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7458563
2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119551142
5-bromo-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide
CID 65307183
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 32711050
N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)sulfanyl-N-propylacetamide
CID 78789039
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8977202
2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 43573794
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354774
N-(1,1-dioxothiolan-3-yl)-N',N'-dimethyl-2-(3-propan-2-ylphenoxy)acetohydrazide
CID 55640454
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 25353996
2-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238248

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylacetohydrazide?
The IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylacetohydrazide (CID 55452932) is 2-(4-bromo-2-methylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylacetohydrazide.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylacetohydrazide?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylacetohydrazide is Cc1cc(Br)ccc1SCC(=O)N(C1CCS(=O)(=O)C1)N(C)C.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylacetohydrazide?
The InChIKey is MCFYLCFMSSVKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3S2/c1-11-8-12(16)4-5-14(11)22-9-15(19)18(17(2)3)13-6-7-23(20,21)10-13/h4-5,8,13H,6-7,9-10H2,1-3H3.
What are the key properties of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylacetohydrazide?
2-(4-bromo-2-methylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylacetohydrazide has a molecular weight of 421.38 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylacetohydrazide is sourced from PubChem (CID 55452932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).