4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide

C14H19N3O3S — CID 115599746

IUPAC4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide
SMILESCCNc1ccc(C(=O)NC2CCSCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3S/c1-2-15-12-4-3-10(9-13(12)17(19)20)14(18)16-11-5-7-21-8-6-11/h3-4,9,11,15H,2,5-8H2,1H3,(H,16,18)
InChIKeyCSTZOOXCKLSKJI-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.65
Rot. Bonds5

About 4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide

4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide (PubChem CID 115599746) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide.

Molecular Properties

Compound Name4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide
PubChem CID115599746
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide
SMILESCCNc1ccc(C(=O)NC2CCSCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3S/c1-2-15-12-4-3-10(9-13(12)17(19)20)14(18)16-11-5-7-21-8-6-11/h3-4,9,11,15H,2,5-8H2,1H3,(H,16,18)
InChIKeyCSTZOOXCKLSKJI-UHFFFAOYSA-N
XLogP2.65
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.65
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

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4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide?
The IUPAC name of 4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide (CID 115599746) is 4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide.
What is the SMILES notation for 4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide?
The canonical SMILES for 4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide is CCNc1ccc(C(=O)NC2CCSCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide?
The InChIKey is CSTZOOXCKLSKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-2-15-12-4-3-10(9-13(12)17(19)20)14(18)16-11-5-7-21-8-6-11/h3-4,9,11,15H,2,5-8H2,1H3,(H,16,18).
What are the key properties of 4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide?
4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide has a molecular weight of 309.39 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide is sourced from PubChem (CID 115599746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).