N-(2-amino-2-sulfanylideneethyl)-N'-[(3-bromophenyl)methyl]-N'-methyloxamide

C12H14BrN3O2S — CID 61416166

IUPACN-(2-amino-2-sulfanylideneethyl)-N'-[(3-bromophenyl)methyl]-N'-methyloxamide
SMILESCN(Cc1cccc(Br)c1)C(=O)C(=O)NCC(N)=S
InChIInChI=1S/C12H14BrN3O2S/c1-16(7-8-3-2-4-9(13)5-8)12(18)11(17)15-6-10(14)19/h2-5H,6-7H2,1H3,(H2,14,19)(H,15,17)
InChIKeyGKAVLGNDPGGTMI-UHFFFAOYSA-N
MW344.23 g/mol
LogP0.81
Rot. Bonds4

About N-(2-amino-2-sulfanylideneethyl)-N'-[(3-bromophenyl)methyl]-N'-methyloxamide

N-(2-amino-2-sulfanylideneethyl)-N'-[(3-bromophenyl)methyl]-N'-methyloxamide (PubChem CID 61416166) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-N'-[(3-bromophenyl)methyl]-N'-methyloxamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-N'-[(3-bromophenyl)methyl]-N'-methyloxamide
PubChem CID61416166
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-N'-[(3-bromophenyl)methyl]-N'-methyloxamide
SMILESCN(Cc1cccc(Br)c1)C(=O)C(=O)NCC(N)=S
InChIInChI=1S/C12H14BrN3O2S/c1-16(7-8-3-2-4-9(13)5-8)12(18)11(17)15-6-10(14)19/h2-5H,6-7H2,1H3,(H2,14,19)(H,15,17)
InChIKeyGKAVLGNDPGGTMI-UHFFFAOYSA-N
XLogP0.81
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 50.81
H-Bond Donors ≤ 52
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

N-(2-amino-2-sulfanylideneethyl)-N'-[(2-fluorophenyl)methyl]-N'-methyloxamide
CID 61412898
1-[(3-bromophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
CID 115589435
4-amino-N-[(3-bromophenyl)methyl]-N,2,2-trimethylbutanamide
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3-amino-N-[(3-bromophenyl)methyl]-N-methylbenzamide
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N-[(3-bromophenyl)methyl]-N-methyl-2-(propan-2-ylamino)acetamide
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methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 94721985
N-[(3-bromophenyl)methyl]-N-methyl-2-(methylamino)benzamide
CID 61378055
1-[(3-bromophenyl)methyl]-2-ethyl-1-methylguanidine
CID 62362557
2-[(3-bromophenyl)methylsulfonyl-methylamino]ethanethioamide
CID 15118213
2-bromo-N-[(3-bromophenyl)methyl]-N,3-dimethylbenzamide
CID 107982324
N-[(3-bromophenyl)methyl]-N-methylpyrimidine-5-carboxamide
CID 104626014
2-amino-N-[(3-bromophenyl)methyl]-3-fluoro-N-methylbenzamide
CID 62660187

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-N'-[(3-bromophenyl)methyl]-N'-methyloxamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-N'-[(3-bromophenyl)methyl]-N'-methyloxamide (CID 61416166) is N-(2-amino-2-sulfanylideneethyl)-N'-[(3-bromophenyl)methyl]-N'-methyloxamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-N'-[(3-bromophenyl)methyl]-N'-methyloxamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-N'-[(3-bromophenyl)methyl]-N'-methyloxamide is CN(Cc1cccc(Br)c1)C(=O)C(=O)NCC(N)=S.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-N'-[(3-bromophenyl)methyl]-N'-methyloxamide?
The InChIKey is GKAVLGNDPGGTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c1-16(7-8-3-2-4-9(13)5-8)12(18)11(17)15-6-10(14)19/h2-5H,6-7H2,1H3,(H2,14,19)(H,15,17).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-N'-[(3-bromophenyl)methyl]-N'-methyloxamide?
N-(2-amino-2-sulfanylideneethyl)-N'-[(3-bromophenyl)methyl]-N'-methyloxamide has a molecular weight of 344.23 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-sulfanylideneethyl)-N'-[(3-bromophenyl)methyl]-N'-methyloxamide is sourced from PubChem (CID 61416166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).