4-(ethylamino)-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide

C14H19N3O3S — CID 62168467

IUPAC4-(ethylamino)-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide
SMILESCCNc1ccc(C(=O)N(C)C2CCSC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3S/c1-3-15-12-5-4-10(8-13(12)17(19)20)14(18)16(2)11-6-7-21-9-11/h4-5,8,11,15H,3,6-7,9H2,1-2H3
InChIKeyRIWWEHXEWHPYPG-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.60
Rot. Bonds5

About 4-(ethylamino)-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide

4-(ethylamino)-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide (PubChem CID 62168467) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-(ethylamino)-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide.

Molecular Properties

Compound Name4-(ethylamino)-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide
PubChem CID62168467
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name4-(ethylamino)-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide
SMILESCCNc1ccc(C(=O)N(C)C2CCSC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3S/c1-3-15-12-5-4-10(8-13(12)17(19)20)14(18)16(2)11-6-7-21-9-11/h4-5,8,11,15H,3,6-7,9H2,1-2H3
InChIKeyRIWWEHXEWHPYPG-UHFFFAOYSA-N
XLogP2.60
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
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-3-(methylamino)-4-nitro-N-(thiolan-3-yl)benzamide
CID 62682849
3-amino-N-methyl-4-nitro-N-(thiolan-3-yl)benzamide
CID 62682848
4-(ethylamino)-3-nitro-N-(thiolan-3-ylmethyl)benzamide
CID 107298199
N,N-dimethyl-3-nitro-4-(thiolan-3-ylmethylamino)benzamide
CID 107296627
4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide
CID 115599746
N,3-dimethyl-4-(propylamino)-N-(thiolan-3-yl)benzamide
CID 63210524
N-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 115649333
4-[(2-amino-2-cyclopropylethyl)amino]-N,N-dimethyl-3-nitrobenzamide
CID 82993221
4-amino-3-chloro-N-methyl-5-nitro-N-(thiolan-3-yl)benzamide
CID 62156139
3-nitro-4-(propylamino)-N-(thiolan-3-yl)benzamide
CID 103064692
4-hydrazinyl-N,3-dimethyl-N-(thiolan-3-yl)benzamide
CID 63212671
N-cyclohexyl-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 17396951

Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide?
The IUPAC name of 4-(ethylamino)-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide (CID 62168467) is 4-(ethylamino)-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide.
What is the SMILES notation for 4-(ethylamino)-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide?
The canonical SMILES for 4-(ethylamino)-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide is CCNc1ccc(C(=O)N(C)C2CCSC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(ethylamino)-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide?
The InChIKey is RIWWEHXEWHPYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-3-15-12-5-4-10(8-13(12)17(19)20)14(18)16(2)11-6-7-21-9-11/h4-5,8,11,15H,3,6-7,9H2,1-2H3.
What are the key properties of 4-(ethylamino)-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide?
4-(ethylamino)-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide has a molecular weight of 309.39 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide is sourced from PubChem (CID 62168467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).