N'-(4-bromo-3-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide

C14H17BrN2O4S — CID 108949141

IUPACN'-(4-bromo-3-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide
SMILESCc1cc(NC(=O)CC(=O)NC2CCS(=O)(=O)C2)ccc1Br
InChIInChI=1S/C14H17BrN2O4S/c1-9-6-10(2-3-12(9)15)16-13(18)7-14(19)17-11-4-5-22(20,21)8-11/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,18)(H,17,19)
InChIKeyFEOCFBFZYIJGDY-UHFFFAOYSA-N
MW389.27 g/mol
LogP1.39
Rot. Bonds4

About N'-(4-bromo-3-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide

N'-(4-bromo-3-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide (PubChem CID 108949141) has the molecular formula C14H17BrN2O4S and a molecular weight of 389.27 g/mol. Its IUPAC name is N'-(4-bromo-3-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide.

Molecular Properties

Compound NameN'-(4-bromo-3-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide
PubChem CID108949141
Molecular FormulaC14H17BrN2O4S
Molecular Weight389.27 g/mol
Exact Mass388.01
IUPAC NameN'-(4-bromo-3-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide
SMILESCc1cc(NC(=O)CC(=O)NC2CCS(=O)(=O)C2)ccc1Br
InChIInChI=1S/C14H17BrN2O4S/c1-9-6-10(2-3-12(9)15)16-13(18)7-14(19)17-11-4-5-22(20,21)8-11/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,18)(H,17,19)
InChIKeyFEOCFBFZYIJGDY-UHFFFAOYSA-N
XLogP1.39
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide
CID 108949072
N-(3-bromophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide
CID 51720350
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide
CID 102566392
1-(4-bromo-3-methylphenyl)-3-cyclopropylurea
CID 47127436
2-(2-bromo-4-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 52526163
N-(4-bromo-3-methylphenyl)-2-cyclopentylacetamide
CID 2679466
N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987
2-(2-bromo-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7949213
2-(4,5-dimethoxy-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110770066
N-(3-chloro-4-methoxyphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]acetamide
CID 109001681
1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47191942
2-[acetyl(cyclohexyl)amino]-N-(4-bromo-3-methylphenyl)acetamide
CID 113159571

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-3-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide?
The IUPAC name of N'-(4-bromo-3-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide (CID 108949141) is N'-(4-bromo-3-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide.
What is the SMILES notation for N'-(4-bromo-3-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide?
The canonical SMILES for N'-(4-bromo-3-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide is Cc1cc(NC(=O)CC(=O)NC2CCS(=O)(=O)C2)ccc1Br.
What is the InChIKey of N'-(4-bromo-3-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide?
The InChIKey is FEOCFBFZYIJGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4S/c1-9-6-10(2-3-12(9)15)16-13(18)7-14(19)17-11-4-5-22(20,21)8-11/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,18)(H,17,19).
What are the key properties of N'-(4-bromo-3-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide?
N'-(4-bromo-3-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide has a molecular weight of 389.27 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromo-3-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide is sourced from PubChem (CID 108949141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).