2-methyl-3-methylsulfanyl-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]propanamide

C14H16N4O3S — CID 126829393

IUPAC2-methyl-3-methylsulfanyl-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]propanamide
SMILESCSCC(C)C(=O)Nc1ncc(-c2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C14H16N4O3S/c1-9(8-22-2)13(19)17-14-15-7-12(16-14)10-3-5-11(6-4-10)18(20)21/h3-7,9H,8H2,1-2H3,(H2,15,16,17,19)
InChIKeySYNUOGRIQGKUFX-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.92
Rot. Bonds6

About 2-methyl-3-methylsulfanyl-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]propanamide

2-methyl-3-methylsulfanyl-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]propanamide (PubChem CID 126829393) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-methyl-3-methylsulfanyl-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]propanamide.

Molecular Properties

Compound Name2-methyl-3-methylsulfanyl-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]propanamide
PubChem CID126829393
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name2-methyl-3-methylsulfanyl-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]propanamide
SMILESCSCC(C)C(=O)Nc1ncc(-c2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C14H16N4O3S/c1-9(8-22-2)13(19)17-14-15-7-12(16-14)10-3-5-11(6-4-10)18(20)21/h3-7,9H,8H2,1-2H3,(H2,15,16,17,19)
InChIKeySYNUOGRIQGKUFX-UHFFFAOYSA-N
XLogP2.92
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-5-(4-nitrophenyl)-1H-imidazol-2-amine
CID 53303103
N-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]ethyl]propan-2-amine
CID 60853279
(S)-(4-nitrophenyl)-[5-(4-nitrophenyl)-1H-imidazol-2-yl]methanol
CID 95864954
(R)-(4-nitrophenyl)-[5-(4-nitrophenyl)-1H-imidazol-2-yl]methanol
CID 95864953
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]carbamate
CID 175863126
N-(2-chloro-5-nitrophenyl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide
CID 46825626
N-(2-methyl-5-nitrophenyl)-5-phenyl-1H-imidazol-2-amine
CID 24971010
(2R)-2-(4-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 895114
[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]azanium
CID 7408196
2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 19562392
2-[(2-methylnaphthalen-1-yl)methylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole
CID 1339871
N-(cyanomethyl)-3-methylsulfanyl-2-[(4-nitrophenyl)carbamothioylamino]propanamide
CID 10473281

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylsulfanyl-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]propanamide?
The IUPAC name of 2-methyl-3-methylsulfanyl-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]propanamide (CID 126829393) is 2-methyl-3-methylsulfanyl-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]propanamide.
What is the SMILES notation for 2-methyl-3-methylsulfanyl-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]propanamide?
The canonical SMILES for 2-methyl-3-methylsulfanyl-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]propanamide is CSCC(C)C(=O)Nc1ncc(-c2ccc([N+](=O)[O-])cc2)[nH]1.
What is the InChIKey of 2-methyl-3-methylsulfanyl-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]propanamide?
The InChIKey is SYNUOGRIQGKUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-9(8-22-2)13(19)17-14-15-7-12(16-14)10-3-5-11(6-4-10)18(20)21/h3-7,9H,8H2,1-2H3,(H2,15,16,17,19).
What are the key properties of 2-methyl-3-methylsulfanyl-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]propanamide?
2-methyl-3-methylsulfanyl-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]propanamide has a molecular weight of 320.37 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylsulfanyl-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]propanamide is sourced from PubChem (CID 126829393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).