N-(2-amino-2-sulfanylideneethyl)-N'-(3-bromo-4-methylphenyl)oxamide

C11H12BrN3O2S — CID 63334491

IUPACN-(2-amino-2-sulfanylideneethyl)-N'-(3-bromo-4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC(N)=S)cc1Br
InChIInChI=1S/C11H12BrN3O2S/c1-6-2-3-7(4-8(6)12)15-11(17)10(16)14-5-9(13)18/h2-4H,5H2,1H3,(H2,13,18)(H,14,16)(H,15,17)
InChIKeyBUHPQAAHCPMJAD-UHFFFAOYSA-N
MW330.21 g/mol
LogP1.10
Rot. Bonds3

About N-(2-amino-2-sulfanylideneethyl)-N'-(3-bromo-4-methylphenyl)oxamide

N-(2-amino-2-sulfanylideneethyl)-N'-(3-bromo-4-methylphenyl)oxamide (PubChem CID 63334491) has the molecular formula C11H12BrN3O2S and a molecular weight of 330.21 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-N'-(3-bromo-4-methylphenyl)oxamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-N'-(3-bromo-4-methylphenyl)oxamide
PubChem CID63334491
Molecular FormulaC11H12BrN3O2S
Molecular Weight330.21 g/mol
Exact Mass328.98
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-N'-(3-bromo-4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC(N)=S)cc1Br
InChIInChI=1S/C11H12BrN3O2S/c1-6-2-3-7(4-8(6)12)15-11(17)10(16)14-5-9(13)18/h2-4H,5H2,1H3,(H2,13,18)(H,14,16)(H,15,17)
InChIKeyBUHPQAAHCPMJAD-UHFFFAOYSA-N
XLogP1.10
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(3-bromo-4-methylphenyl)-3-sulfanylidenepropanamide
CID 63334451
N-(2-amino-2-sulfanylideneethyl)-N'-[4-bromo-3-(trifluoromethyl)phenyl]oxamide
CID 64854956
N'-(3-bromo-4-methylphenyl)-N-(2-methoxyethyl)oxamide
CID 108984242
N-(2-amino-2-sulfanylideneethyl)-N'-(2,6-dibromo-4-methylphenyl)oxamide
CID 43316443
N'-(3-bromo-4-methylphenyl)-N-(pyridin-4-ylmethyl)oxamide
CID 108985107
N'-(3-bromo-4-methylphenyl)-N-(4-ethylphenyl)oxamide
CID 108986891
N-(2-amino-2-sulfanylideneethyl)-N'-(4-chloro-3-fluorophenyl)oxamide
CID 54955496
N-(2-amino-2-sulfanylideneethyl)-N'-(2,4,6-trimethylphenyl)oxamide
CID 43316123
N-(3-bromo-4-methylphenyl)-2-carbamothioylbutanamide
CID 63334620
N-(2-amino-2-sulfanylideneethyl)-N'-(3-sulfamoylphenyl)oxamide
CID 43316300
N-(2-amino-2-sulfanylideneethyl)-N'-(4-ethoxyphenyl)oxamide
CID 43316147
ethyl N-[2-(3-bromo-4-methylanilino)-2-oxoethyl]carbamate
CID 112998523

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-N'-(3-bromo-4-methylphenyl)oxamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-N'-(3-bromo-4-methylphenyl)oxamide (CID 63334491) is N-(2-amino-2-sulfanylideneethyl)-N'-(3-bromo-4-methylphenyl)oxamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-N'-(3-bromo-4-methylphenyl)oxamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-N'-(3-bromo-4-methylphenyl)oxamide is Cc1ccc(NC(=O)C(=O)NCC(N)=S)cc1Br.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-N'-(3-bromo-4-methylphenyl)oxamide?
The InChIKey is BUHPQAAHCPMJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2S/c1-6-2-3-7(4-8(6)12)15-11(17)10(16)14-5-9(13)18/h2-4H,5H2,1H3,(H2,13,18)(H,14,16)(H,15,17).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-N'-(3-bromo-4-methylphenyl)oxamide?
N-(2-amino-2-sulfanylideneethyl)-N'-(3-bromo-4-methylphenyl)oxamide has a molecular weight of 330.21 g/mol, XLogP of 1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-sulfanylideneethyl)-N'-(3-bromo-4-methylphenyl)oxamide is sourced from PubChem (CID 63334491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).