4-tert-butyl-2-nitro-N-(2-sulfanylideneethyl)benzamide

C13H16N2O3S — CID 174733544

IUPAC4-tert-butyl-2-nitro-N-(2-sulfanylideneethyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCC=S)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O3S/c1-13(2,3)9-4-5-10(11(8-9)15(17)18)12(16)14-6-7-19/h4-5,7-8H,6H2,1-3H3,(H,14,16)
InChIKeyGMUJKDFBGRTTOP-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.62
Rot. Bonds4

About 4-tert-butyl-2-nitro-N-(2-sulfanylideneethyl)benzamide

4-tert-butyl-2-nitro-N-(2-sulfanylideneethyl)benzamide (PubChem CID 174733544) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-tert-butyl-2-nitro-N-(2-sulfanylideneethyl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-2-nitro-N-(2-sulfanylideneethyl)benzamide
PubChem CID174733544
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name4-tert-butyl-2-nitro-N-(2-sulfanylideneethyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCC=S)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O3S/c1-13(2,3)9-4-5-10(11(8-9)15(17)18)12(16)14-6-7-19/h4-5,7-8H,6H2,1-3H3,(H,14,16)
InChIKeyGMUJKDFBGRTTOP-UHFFFAOYSA-N
XLogP2.62
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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4-tert-butyl-N-(2,2-diethoxyethyl)-2-nitrobenzohydrazide
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CID 171371571
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1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
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CID 101202828

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-nitro-N-(2-sulfanylideneethyl)benzamide?
The IUPAC name of 4-tert-butyl-2-nitro-N-(2-sulfanylideneethyl)benzamide (CID 174733544) is 4-tert-butyl-2-nitro-N-(2-sulfanylideneethyl)benzamide.
What is the SMILES notation for 4-tert-butyl-2-nitro-N-(2-sulfanylideneethyl)benzamide?
The canonical SMILES for 4-tert-butyl-2-nitro-N-(2-sulfanylideneethyl)benzamide is CC(C)(C)c1ccc(C(=O)NCC=S)c([N+](=O)[O-])c1.
What is the InChIKey of 4-tert-butyl-2-nitro-N-(2-sulfanylideneethyl)benzamide?
The InChIKey is GMUJKDFBGRTTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-13(2,3)9-4-5-10(11(8-9)15(17)18)12(16)14-6-7-19/h4-5,7-8H,6H2,1-3H3,(H,14,16).
What are the key properties of 4-tert-butyl-2-nitro-N-(2-sulfanylideneethyl)benzamide?
4-tert-butyl-2-nitro-N-(2-sulfanylideneethyl)benzamide has a molecular weight of 280.35 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-nitro-N-(2-sulfanylideneethyl)benzamide is sourced from PubChem (CID 174733544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).