3-nitro-4-(propylamino)-N-(thiolan-3-yl)benzamide

C14H19N3O3S — CID 103064692

IUPAC3-nitro-4-(propylamino)-N-(thiolan-3-yl)benzamide
SMILESCCCNc1ccc(C(=O)NC2CCSC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3S/c1-2-6-15-12-4-3-10(8-13(12)17(19)20)14(18)16-11-5-7-21-9-11/h3-4,8,11,15H,2,5-7,9H2,1H3,(H,16,18)
InChIKeyILLQUEPZBNBKOY-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.65
Rot. Bonds6

About 3-nitro-4-(propylamino)-N-(thiolan-3-yl)benzamide

3-nitro-4-(propylamino)-N-(thiolan-3-yl)benzamide (PubChem CID 103064692) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-nitro-4-(propylamino)-N-(thiolan-3-yl)benzamide.

Molecular Properties

Compound Name3-nitro-4-(propylamino)-N-(thiolan-3-yl)benzamide
PubChem CID103064692
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name3-nitro-4-(propylamino)-N-(thiolan-3-yl)benzamide
SMILESCCCNc1ccc(C(=O)NC2CCSC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3S/c1-2-6-15-12-4-3-10(8-13(12)17(19)20)14(18)16-11-5-7-21-9-11/h3-4,8,11,15H,2,5-7,9H2,1H3,(H,16,18)
InChIKeyILLQUEPZBNBKOY-UHFFFAOYSA-N
XLogP2.65
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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

4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide
CID 115599746
3-nitro-2-(propylamino)-N-(thiolan-3-yl)benzamide
CID 103064779
2-nitro-3-(propylamino)-N-(thiolan-3-yl)benzamide
CID 103064701
4-(ethylamino)-3-nitro-N-(thiolan-3-ylmethyl)benzamide
CID 107298199
3-nitro-4-(thiolan-3-ylamino)benzoic acid
CID 103063320
4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide
CID 51255159
N-cyclohexyl-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 51254591
4-(ethylamino)-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide
CID 62168467
N-(2-ethoxyethyl)-3-nitro-4-(propylamino)benzamide
CID 62186883
3-chloro-4-nitro-N-(thian-3-yl)benzamide
CID 113342817
N-(1-amino-1-oxopropan-2-yl)-3-nitro-4-(propylamino)benzamide
CID 62169726
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(propylamino)-N-(thiolan-3-yl)benzamide?
The IUPAC name of 3-nitro-4-(propylamino)-N-(thiolan-3-yl)benzamide (CID 103064692) is 3-nitro-4-(propylamino)-N-(thiolan-3-yl)benzamide.
What is the SMILES notation for 3-nitro-4-(propylamino)-N-(thiolan-3-yl)benzamide?
The canonical SMILES for 3-nitro-4-(propylamino)-N-(thiolan-3-yl)benzamide is CCCNc1ccc(C(=O)NC2CCSC2)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-(propylamino)-N-(thiolan-3-yl)benzamide?
The InChIKey is ILLQUEPZBNBKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-2-6-15-12-4-3-10(8-13(12)17(19)20)14(18)16-11-5-7-21-9-11/h3-4,8,11,15H,2,5-7,9H2,1H3,(H,16,18).
What are the key properties of 3-nitro-4-(propylamino)-N-(thiolan-3-yl)benzamide?
3-nitro-4-(propylamino)-N-(thiolan-3-yl)benzamide has a molecular weight of 309.39 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(propylamino)-N-(thiolan-3-yl)benzamide is sourced from PubChem (CID 103064692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).