N-(cyclopentylcarbamothioyl)-4-ethoxy-3-nitrobenzamide

C15H19N3O4S — CID 799130

IUPACN-(cyclopentylcarbamothioyl)-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(=S)NC2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O4S/c1-2-22-13-8-7-10(9-12(13)18(20)21)14(19)17-15(23)16-11-5-3-4-6-11/h7-9,11H,2-6H2,1H3,(H2,16,17,19,23)
InChIKeyYSQNAGIVDNCZDW-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.54
Rot. Bonds5

About N-(cyclopentylcarbamothioyl)-4-ethoxy-3-nitrobenzamide

N-(cyclopentylcarbamothioyl)-4-ethoxy-3-nitrobenzamide (PubChem CID 799130) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is N-(cyclopentylcarbamothioyl)-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(cyclopentylcarbamothioyl)-4-ethoxy-3-nitrobenzamide
PubChem CID799130
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC NameN-(cyclopentylcarbamothioyl)-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(=S)NC2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O4S/c1-2-22-13-8-7-10(9-12(13)18(20)21)14(19)17-15(23)16-11-5-3-4-6-11/h7-9,11H,2-6H2,1H3,(H2,16,17,19,23)
InChIKeyYSQNAGIVDNCZDW-UHFFFAOYSA-N
XLogP2.54
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.54
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3-nitro-N-phenethylbenzamide
CID 823655
4-methoxy-3-nitro-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
CID 4445182
N-[2-(1-cyclohexen-1-yl)ethyl]-4-methoxy-3-nitrobenzamide
CID 888375
4-methoxy-3-nitro-N-(1-piperidinylcarbonothioyl)benzamide
CID 2901469
4-methoxy-N-(morpholin-4-ylcarbonothioyl)-3-nitrobenzamide
CID 880223
4-Methoxy-N-methyl-3-nitrobenzamide
CID 786944
4-ethoxy-N-(2-ethoxyphenyl)-3-nitrobenzamide
CID 833818
4-ethoxy-N-({[4-(4-methyl-1-piperidinyl)phenyl]amino}carbonothioyl)-3-nitrobenzamide
CID 1288017
4-methoxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide
CID 1292253
4-ethoxy-3-nitro-N-{[2-(piperidin-1-yl)phenyl]carbamothioyl}benzamide
CID 1305146
4-methoxy-3-nitro-N-{[2-(piperidin-1-yl)phenyl]carbamothioyl}benzamide
CID 1309356
4-ethoxy-3-nitro-N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 1337736

Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylcarbamothioyl)-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-(cyclopentylcarbamothioyl)-4-ethoxy-3-nitrobenzamide (CID 799130) is N-(cyclopentylcarbamothioyl)-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-(cyclopentylcarbamothioyl)-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-(cyclopentylcarbamothioyl)-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)NC(=S)NC2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-(cyclopentylcarbamothioyl)-4-ethoxy-3-nitrobenzamide?
The InChIKey is YSQNAGIVDNCZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-2-22-13-8-7-10(9-12(13)18(20)21)14(19)17-15(23)16-11-5-3-4-6-11/h7-9,11H,2-6H2,1H3,(H2,16,17,19,23).
What are the key properties of N-(cyclopentylcarbamothioyl)-4-ethoxy-3-nitrobenzamide?
N-(cyclopentylcarbamothioyl)-4-ethoxy-3-nitrobenzamide has a molecular weight of 337.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylcarbamothioyl)-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 799130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).