2-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide

C19H20N4O3S — CID 1308688

IUPAC2-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESCc1c(C(=O)NC(=S)Nc2ccccc2N2CCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O3S/c1-13-14(7-6-10-16(13)23(25)26)18(24)21-19(27)20-15-8-2-3-9-17(15)22-11-4-5-12-22/h2-3,6-10H,4-5,11-12H2,1H3,(H2,20,21,24,27)
InChIKeyAKFVSSJKYYFAJH-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.63
Rot. Bonds4

About 2-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide

2-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (PubChem CID 1308688) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
PubChem CID1308688
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name2-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESCc1c(C(=O)NC(=S)Nc2ccccc2N2CCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O3S/c1-13-14(7-6-10-16(13)23(25)26)18(24)21-19(27)20-15-8-2-3-9-17(15)22-11-4-5-12-22/h2-3,6-10H,4-5,11-12H2,1H3,(H2,20,21,24,27)
InChIKeyAKFVSSJKYYFAJH-UHFFFAOYSA-N
XLogP3.63
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.63
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 2-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 2-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (CID 1308688) is 2-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is Cc1c(C(=O)NC(=S)Nc2ccccc2N2CCCC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The InChIKey is AKFVSSJKYYFAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-13-14(7-6-10-16(13)23(25)26)18(24)21-19(27)20-15-8-2-3-9-17(15)22-11-4-5-12-22/h2-3,6-10H,4-5,11-12H2,1H3,(H2,20,21,24,27).
What are the key properties of 2-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
2-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide has a molecular weight of 384.46 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1308688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).