N-(4-amino-2-methyl-4-oxobutan-2-yl)-4-sulfanylbenzamide

C12H16N2O2S — CID 106098592

IUPACN-(4-amino-2-methyl-4-oxobutan-2-yl)-4-sulfanylbenzamide
SMILESCC(C)(CC(N)=O)NC(=O)c1ccc(S)cc1
InChIInChI=1S/C12H16N2O2S/c1-12(2,7-10(13)15)14-11(16)8-3-5-9(17)6-4-8/h3-6,17H,7H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyQSDKPQJOGHHYAJ-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.36
Rot. Bonds4

About N-(4-amino-2-methyl-4-oxobutan-2-yl)-4-sulfanylbenzamide

N-(4-amino-2-methyl-4-oxobutan-2-yl)-4-sulfanylbenzamide (PubChem CID 106098592) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-(4-amino-2-methyl-4-oxobutan-2-yl)-4-sulfanylbenzamide.

Molecular Properties

Compound NameN-(4-amino-2-methyl-4-oxobutan-2-yl)-4-sulfanylbenzamide
PubChem CID106098592
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-(4-amino-2-methyl-4-oxobutan-2-yl)-4-sulfanylbenzamide
SMILESCC(C)(CC(N)=O)NC(=O)c1ccc(S)cc1
InChIInChI=1S/C12H16N2O2S/c1-12(2,7-10(13)15)14-11(16)8-3-5-9(17)6-4-8/h3-6,17H,7H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyQSDKPQJOGHHYAJ-UHFFFAOYSA-N
XLogP1.36
TPSA72.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-bromo-5-sulfanylbenzamide
CID 114143208
4-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-hydroxybenzamide
CID 106095382
4-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-fluorobenzamide
CID 106095377
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-bromobenzamide
CID 104579484
4-amino-N-[2-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-oxoethyl]benzamide
CID 106096432
N-(4-amino-2-methyl-4-oxobutan-2-yl)-4-(3-aminoprop-1-ynyl)-3-methylbenzamide
CID 106098220
4-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoyl]pyridine-2-carboxylic acid
CID 106098142
4-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-methylbenzamide
CID 106095391
4-sulfanyl-N-(trifluoromethyl)benzamide
CID 20528548
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide
CID 106098173
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-(ethylamino)pyridine-4-carboxamide
CID 106098402
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-(ethylamino)-6-methylpyridine-4-carboxamide
CID 106098439

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-methyl-4-oxobutan-2-yl)-4-sulfanylbenzamide?
The IUPAC name of N-(4-amino-2-methyl-4-oxobutan-2-yl)-4-sulfanylbenzamide (CID 106098592) is N-(4-amino-2-methyl-4-oxobutan-2-yl)-4-sulfanylbenzamide.
What is the SMILES notation for N-(4-amino-2-methyl-4-oxobutan-2-yl)-4-sulfanylbenzamide?
The canonical SMILES for N-(4-amino-2-methyl-4-oxobutan-2-yl)-4-sulfanylbenzamide is CC(C)(CC(N)=O)NC(=O)c1ccc(S)cc1.
What is the InChIKey of N-(4-amino-2-methyl-4-oxobutan-2-yl)-4-sulfanylbenzamide?
The InChIKey is QSDKPQJOGHHYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-12(2,7-10(13)15)14-11(16)8-3-5-9(17)6-4-8/h3-6,17H,7H2,1-2H3,(H2,13,15)(H,14,16).
What are the key properties of N-(4-amino-2-methyl-4-oxobutan-2-yl)-4-sulfanylbenzamide?
N-(4-amino-2-methyl-4-oxobutan-2-yl)-4-sulfanylbenzamide has a molecular weight of 252.34 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-methyl-4-oxobutan-2-yl)-4-sulfanylbenzamide is sourced from PubChem (CID 106098592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).