N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide

C12H16N2O3S — CID 4807871

IUPACN-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
SMILESCCC(C)NC(=O)c1ccc(SC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O3S/c1-4-8(2)13-12(15)9-5-6-11(18-3)10(7-9)14(16)17/h5-8H,4H2,1-3H3,(H,13,15)
InChIKeyOIVAGUFYJPXDOH-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.85
Rot. Bonds5

About N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide

N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 4807871) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
PubChem CID4807871
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC NameN-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
SMILESCCC(C)NC(=O)c1ccc(SC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O3S/c1-4-8(2)13-12(15)9-5-6-11(18-3)10(7-9)14(16)17/h5-8H,4H2,1-3H3,(H,13,15)
InChIKeyOIVAGUFYJPXDOH-UHFFFAOYSA-N
XLogP2.85
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 41377475
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678176
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 113238450
N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 83032433
4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115636083
N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 119570929
N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120506655
N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114310486
N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119502893
N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119570928
4-methylsulfanyl-3-nitro-N-(1-pyridin-2-ylethyl)benzamide
CID 17402957
N-(2-amino-1-cyclopropylethyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119616130

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide (CID 4807871) is N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide is CCC(C)NC(=O)c1ccc(SC)c([N+](=O)[O-])c1.
What is the InChIKey of N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is OIVAGUFYJPXDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-4-8(2)13-12(15)9-5-6-11(18-3)10(7-9)14(16)17/h5-8H,4H2,1-3H3,(H,13,15).
What are the key properties of N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide?
N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 268.34 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 4807871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).