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

C18H18N4O3S — CID 1304063

IUPAC4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N4O3S/c23-17(13-7-9-14(10-8-13)22(24)25)20-18(26)19-15-5-1-2-6-16(15)21-11-3-4-12-21/h1-2,5-10H,3-4,11-12H2,(H2,19,20,23,26)
InChIKeySZKXFLCVDXGWOQ-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.32
Rot. Bonds4

About 4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide

4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (PubChem CID 1304063) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
PubChem CID1304063
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N4O3S/c23-17(13-7-9-14(10-8-13)22(24)25)20-18(26)19-15-5-1-2-6-16(15)21-11-3-4-12-21/h1-2,5-10H,3-4,11-12H2,(H2,19,20,23,26)
InChIKeySZKXFLCVDXGWOQ-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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (CID 1304063) is 4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The InChIKey is SZKXFLCVDXGWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c23-17(13-7-9-14(10-8-13)22(24)25)20-18(26)19-15-5-1-2-6-16(15)21-11-3-4-12-21/h1-2,5-10H,3-4,11-12H2,(H2,19,20,23,26).
What are the key properties of 4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
4-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 4-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1304063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).