N,N-dimethyl-5-nitro-2-propylsulfanylbenzamide

C12H16N2O3S — CID 84599436

IUPACN,N-dimethyl-5-nitro-2-propylsulfanylbenzamide
SMILESCCCSc1ccc([N+](=O)[O-])cc1C(=O)N(C)C
InChIInChI=1S/C12H16N2O3S/c1-4-7-18-11-6-5-9(14(16)17)8-10(11)12(15)13(2)3/h5-6,8H,4,7H2,1-3H3
InChIKeyIQNCGMWTLVGDDU-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.80
Rot. Bonds5

About N,N-dimethyl-5-nitro-2-propylsulfanylbenzamide

N,N-dimethyl-5-nitro-2-propylsulfanylbenzamide (PubChem CID 84599436) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is N,N-dimethyl-5-nitro-2-propylsulfanylbenzamide.

Molecular Properties

Compound NameN,N-dimethyl-5-nitro-2-propylsulfanylbenzamide
PubChem CID84599436
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC NameN,N-dimethyl-5-nitro-2-propylsulfanylbenzamide
SMILESCCCSc1ccc([N+](=O)[O-])cc1C(=O)N(C)C
InChIInChI=1S/C12H16N2O3S/c1-4-7-18-11-6-5-9(14(16)17)8-10(11)12(15)13(2)3/h5-6,8H,4,7H2,1-3H3
InChIKeyIQNCGMWTLVGDDU-UHFFFAOYSA-N
XLogP2.80
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.80
H-Bond Donors ≤ 50
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'}

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Related Compounds

N'-hydroxy-5-nitro-2-propylsulfanylbenzenecarboximidamide
CID 76935073
2-(dimethylamino)-5-nitro-N,N-dipropylbenzamide
CID 78798198
2-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide
CID 112692035
1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one
CID 170836459
2-ethylsulfanyl-N-methyl-N-[(3R)-1-methylpiperidin-3-yl]-5-nitrobenzamide
CID 97330083
N-(2-methoxy-5-nitrophenyl)-2-propylsulfanylbenzamide
CID 17310401
2-butylsulfanyl-5-nitroaniline
CID 62508477
2-chloro-N-ethyl-N-methyl-5-nitrobenzamide
CID 43243488
2-(dimethylamino)-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide
CID 110878707
2-(dimethylamino)-N-methyl-N-(2-methylpropyl)-5-nitrobenzamide
CID 47163635
1-[2-(3-hydroxy-2-methylpropyl)sulfanyl-5-nitrophenyl]ethanone
CID 66106042
N'-hydroxy-2-(2-hydroxyethylsulfanyl)-5-nitrobenzenecarboximidamide
CID 55037385

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-nitro-2-propylsulfanylbenzamide?
The IUPAC name of N,N-dimethyl-5-nitro-2-propylsulfanylbenzamide (CID 84599436) is N,N-dimethyl-5-nitro-2-propylsulfanylbenzamide.
What is the SMILES notation for N,N-dimethyl-5-nitro-2-propylsulfanylbenzamide?
The canonical SMILES for N,N-dimethyl-5-nitro-2-propylsulfanylbenzamide is CCCSc1ccc([N+](=O)[O-])cc1C(=O)N(C)C.
What is the InChIKey of N,N-dimethyl-5-nitro-2-propylsulfanylbenzamide?
The InChIKey is IQNCGMWTLVGDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-4-7-18-11-6-5-9(14(16)17)8-10(11)12(15)13(2)3/h5-6,8H,4,7H2,1-3H3.
What are the key properties of N,N-dimethyl-5-nitro-2-propylsulfanylbenzamide?
N,N-dimethyl-5-nitro-2-propylsulfanylbenzamide has a molecular weight of 268.34 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-nitro-2-propylsulfanylbenzamide is sourced from PubChem (CID 84599436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).