2-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide

C18H18N4O3S — CID 1309768

IUPAC2-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O3S/c23-17(13-7-1-3-9-15(13)22(24)25)20-18(26)19-14-8-2-4-10-16(14)21-11-5-6-12-21/h1-4,7-10H,5-6,11-12H2,(H2,19,20,23,26)
InChIKeyJBBVQIUVXTZAGD-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.32
Rot. Bonds4

About 2-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide

2-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (PubChem CID 1309768) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
PubChem CID1309768
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name2-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O3S/c23-17(13-7-1-3-9-15(13)22(24)25)20-18(26)19-14-8-2-4-10-16(14)21-11-5-6-12-21/h1-4,7-10H,5-6,11-12H2,(H2,19,20,23,26)
InChIKeyJBBVQIUVXTZAGD-UHFFFAOYSA-N
XLogP3.32
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.32
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

N-(cyclohexylcarbamothioyl)-2-nitrobenzamide
CID 969146
2-nitro-N-(3-oxopiperazine-1-carbothioyl)benzamide
CID 2238371
N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 3313257
2-methyl-N-({[2-(1-pyrrolidinyl)phenyl]amino}carbonothioyl)benzamide
CID 888832
3-methyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906243
4-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906396
2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906400
N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2787512
4-fluoro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 888800
2-nitro-N-({[4-(1-pyrrolidinyl)phenyl]amino}carbonothioyl)benzamide
CID 1276206
4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 1304063
4-methyl-3-nitro-N-{[2-(pyrrolidin-1-yl)phenyl]carbamothioyl}benzamide
CID 1305458

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 2-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (CID 1309768) is 2-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The InChIKey is JBBVQIUVXTZAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c23-17(13-7-1-3-9-15(13)22(24)25)20-18(26)19-14-8-2-4-10-16(14)21-11-5-6-12-21/h1-4,7-10H,5-6,11-12H2,(H2,19,20,23,26).
What are the key properties of 2-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
2-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide has a molecular weight of 370.43 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1309768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).