4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-3-nitrobenzamide

C13H14N4O3S — CID 25416403

IUPAC4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-3-nitrobenzamide
SMILESCCn1ccnc1SCc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3S/c1-2-16-6-5-15-13(16)21-8-10-4-3-9(12(14)18)7-11(10)17(19)20/h3-7H,2,8H2,1H3,(H2,14,18)
InChIKeyYZGBVTRYFMSIIN-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.20
Rot. Bonds6

About 4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-3-nitrobenzamide

4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-3-nitrobenzamide (PubChem CID 25416403) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-3-nitrobenzamide
PubChem CID25416403
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-3-nitrobenzamide
SMILESCCn1ccnc1SCc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3S/c1-2-16-6-5-15-13(16)21-8-10-4-3-9(12(14)18)7-11(10)17(19)20/h3-7H,2,8H2,1H3,(H2,14,18)
InChIKeyYZGBVTRYFMSIIN-UHFFFAOYSA-N
XLogP2.20
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
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

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4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
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4-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
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4-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
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3-ethyl-4-nitrobenzamide
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Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-3-nitrobenzamide?
The IUPAC name of 4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-3-nitrobenzamide (CID 25416403) is 4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-3-nitrobenzamide?
The canonical SMILES for 4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-3-nitrobenzamide is CCn1ccnc1SCc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-3-nitrobenzamide?
The InChIKey is YZGBVTRYFMSIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-2-16-6-5-15-13(16)21-8-10-4-3-9(12(14)18)7-11(10)17(19)20/h3-7H,2,8H2,1H3,(H2,14,18).
What are the key properties of 4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-3-nitrobenzamide?
4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-3-nitrobenzamide has a molecular weight of 306.35 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-3-nitrobenzamide is sourced from PubChem (CID 25416403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).