2-methylsulfanyl-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole

C10H11N3O4S2 — CID 2148545

IUPAC2-methylsulfanyl-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole
SMILESCSC1=NCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11N3O4S2/c1-18-10-11-6-7-12(10)19(16,17)9-4-2-8(3-5-9)13(14)15/h2-5H,6-7H2,1H3
InChIKeyLXIWXKLPOLTNIC-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.32
Rot. Bonds3

About 2-methylsulfanyl-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole

2-methylsulfanyl-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole (PubChem CID 2148545) has the molecular formula C10H11N3O4S2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-methylsulfanyl-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole.

Molecular Properties

Compound Name2-methylsulfanyl-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole
PubChem CID2148545
Molecular FormulaC10H11N3O4S2
Molecular Weight301.35 g/mol
Exact Mass301.02
IUPAC Name2-methylsulfanyl-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole
SMILESCSC1=NCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11N3O4S2/c1-18-10-11-6-7-12(10)19(16,17)9-4-2-8(3-5-9)13(14)15/h2-5H,6-7H2,1H3
InChIKeyLXIWXKLPOLTNIC-UHFFFAOYSA-N
XLogP1.32
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(NZ)-N-(5-tert-butyl-3,4-dimethyl-thiazol-2-ylidene)-3-nitro-benzenesulfonamide
CID 6509784
(NZ)-3-nitro-N-(3,4,5-trimethylthiazol-2-ylidene)benzenesulfonamide
CID 9567687
(NZ)-N-(5-ethyl-3,4-dimethyl-thiazol-2-ylidene)-3-nitro-benzenesulfonamide
CID 9567688
(NZ)-N-(5-isopropyl-3,4-dimethyl-thiazol-2-ylidene)-3-nitro-benzenesulfonamide
CID 9567689
(NZ)-N-(5-isopropyl-3-methyl-thiazol-2-ylidene)-3-nitro-benzenesulfonamide
CID 9567691
(NZ)-N-(3,4-dimethyl-5-vinyl-thiazol-2-ylidene)-3-nitro-benzenesulfonamide
CID 9567696
2-methyl-1-[(2-nitrophenyl)sulfonyl]-4,5-dihydro-1H-imidazole
CID 3846301
N,N-dimethyl-4-nitrobenzenesulfonamide
CID 2747580
(NZ)-N-(3,4-dimethylthiazol-2-ylidene)-3-nitro-benzenesulfonamide
CID 9567686
(NZ)-N-(5-tert-butyl-3,4-dimethyl-thiazol-2-ylidene)-2-nitro-benzenesulfonamide
CID 9567719
(NZ)-N-(5-tert-butyl-3,4-dimethyl-thiazol-2-ylidene)-4-nitro-benzenesulfonamide
CID 9567722
2-[(4-Fluorophenyl)methylsulfanyl]-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole
CID 2148596

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole?
The IUPAC name of 2-methylsulfanyl-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole (CID 2148545) is 2-methylsulfanyl-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole.
What is the SMILES notation for 2-methylsulfanyl-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole?
The canonical SMILES for 2-methylsulfanyl-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole is CSC1=NCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methylsulfanyl-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole?
The InChIKey is LXIWXKLPOLTNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4S2/c1-18-10-11-6-7-12(10)19(16,17)9-4-2-8(3-5-9)13(14)15/h2-5H,6-7H2,1H3.
What are the key properties of 2-methylsulfanyl-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole?
2-methylsulfanyl-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole has a molecular weight of 301.35 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-(4-nitrophenyl)sulfonyl-4,5-dihydroimidazole is sourced from PubChem (CID 2148545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).