N-[benzyl(propyl)carbamothioyl]-2-nitrobenzamide

C18H19N3O3S — CID 2231436

IUPACN-[benzyl(propyl)carbamothioyl]-2-nitrobenzamide
SMILESCCCN(Cc1ccccc1)C(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O3S/c1-2-12-20(13-14-8-4-3-5-9-14)18(25)19-17(22)15-10-6-7-11-16(15)21(23)24/h3-11H,2,12-13H2,1H3,(H,19,22,25)
InChIKeyQCRXBHUJRBXLDP-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.52
Rot. Bonds6

About N-[benzyl(propyl)carbamothioyl]-2-nitrobenzamide

N-[benzyl(propyl)carbamothioyl]-2-nitrobenzamide (PubChem CID 2231436) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-[benzyl(propyl)carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[benzyl(propyl)carbamothioyl]-2-nitrobenzamide
PubChem CID2231436
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC NameN-[benzyl(propyl)carbamothioyl]-2-nitrobenzamide
SMILESCCCN(Cc1ccccc1)C(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O3S/c1-2-12-20(13-14-8-4-3-5-9-14)18(25)19-17(22)15-10-6-7-11-16(15)21(23)24/h3-11H,2,12-13H2,1H3,(H,19,22,25)
InChIKeyQCRXBHUJRBXLDP-UHFFFAOYSA-N
XLogP3.52
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-nitro-N-(1-pyrrolidinylcarbonothioyl)benzamide
CID 805432
2-nitro-N-(2-phenylethyl)benzamide
CID 720792
N-[(4-methyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 886330
N-[(2-ethyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 2908637
N-benzyl-2-nitrobenzamide
CID 675871
(2E)-but-2-enedioic acid; N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-nitrobenzamide
CID 14783866
N-[4-(diethylamino)phenyl]-2-nitrobenzamide
CID 675939
N-(azepan-1-ylcarbonothioyl)-3-nitrobenzamide
CID 916838
N-(cyclohexylcarbamothioyl)-2-nitrobenzamide
CID 969146
N-(4-methylpiperazine-1-carbothioyl)-3-nitrobenzamide
CID 974370
2-nitro-N-(3-oxopiperazine-1-carbothioyl)benzamide
CID 2238371
N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 3313257

Frequently Asked Questions

What is the IUPAC name of N-[benzyl(propyl)carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[benzyl(propyl)carbamothioyl]-2-nitrobenzamide (CID 2231436) is N-[benzyl(propyl)carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[benzyl(propyl)carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[benzyl(propyl)carbamothioyl]-2-nitrobenzamide is CCCN(Cc1ccccc1)C(=S)NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[benzyl(propyl)carbamothioyl]-2-nitrobenzamide?
The InChIKey is QCRXBHUJRBXLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-2-12-20(13-14-8-4-3-5-9-14)18(25)19-17(22)15-10-6-7-11-16(15)21(23)24/h3-11H,2,12-13H2,1H3,(H,19,22,25).
What are the key properties of N-[benzyl(propyl)carbamothioyl]-2-nitrobenzamide?
N-[benzyl(propyl)carbamothioyl]-2-nitrobenzamide has a molecular weight of 357.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[benzyl(propyl)carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 2231436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).