N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide

C14H17BrN2O4S — CID 108526938

IUPACN-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
SMILESCCN(C(=O)C(=O)Nc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H17BrN2O4S/c1-2-17(12-6-7-22(20,21)9-12)14(19)13(18)16-11-5-3-4-10(15)8-11/h3-5,8,12H,2,6-7,9H2,1H3,(H,16,18)
InChIKeyBQOXEACQQMAVRZ-UHFFFAOYSA-N
MW389.27 g/mol
LogP1.42
Rot. Bonds3

About N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide

N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide (PubChem CID 108526938) has the molecular formula C14H17BrN2O4S and a molecular weight of 389.27 g/mol. Its IUPAC name is N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
PubChem CID108526938
Molecular FormulaC14H17BrN2O4S
Molecular Weight389.27 g/mol
Exact Mass388.01
IUPAC NameN-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
SMILESCCN(C(=O)C(=O)Nc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H17BrN2O4S/c1-2-17(12-6-7-22(20,21)9-12)14(19)13(18)16-11-5-3-4-10(15)8-11/h3-5,8,12H,2,6-7,9H2,1H3,(H,16,18)
InChIKeyBQOXEACQQMAVRZ-UHFFFAOYSA-N
XLogP1.42
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108527263
3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea
CID 9235787
N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)oxamide
CID 108515684
N-(3,4-diethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108519884
N-[3,5-bis(trifluoromethyl)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108526948
3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
CID 108870165
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 108989832
methyl 3-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989837
3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108898907
2-[(3-bromophenyl)carbamothioyl-[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl-dimethylazanium
CID 9237348
3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9234091
3-(3-bromophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 9237569

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide?
The IUPAC name of N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide (CID 108526938) is N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide.
What is the SMILES notation for N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide?
The canonical SMILES for N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide is CCN(C(=O)C(=O)Nc1cccc(Br)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide?
The InChIKey is BQOXEACQQMAVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4S/c1-2-17(12-6-7-22(20,21)9-12)14(19)13(18)16-11-5-3-4-10(15)8-11/h3-5,8,12H,2,6-7,9H2,1H3,(H,16,18).
What are the key properties of N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide?
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide has a molecular weight of 389.27 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide is sourced from PubChem (CID 108526938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).