(2S)-N-benzhydryl-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide

C26H26N4O3S — CID 10552479

IUPAC(2S)-N-benzhydryl-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCN1C(=S)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H26N4O3S/c31-25(28-24(19-10-3-1-4-11-19)20-12-5-2-6-13-20)23-16-9-17-29(23)26(34)27-18-21-14-7-8-15-22(21)30(32)33/h1-8,10-15,23-24H,9,16-18H2,(H,27,34)(H,28,31)/t23-/m0/s1
InChIKeyUZKMDJRPPAXGMU-QHCPKHFHSA-N
MW474.59 g/mol
LogP4.34
Rot. Bonds7

About (2S)-N-benzhydryl-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide

(2S)-N-benzhydryl-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide (PubChem CID 10552479) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is (2S)-N-benzhydryl-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzhydryl-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide
PubChem CID10552479
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name(2S)-N-benzhydryl-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCN1C(=S)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H26N4O3S/c31-25(28-24(19-10-3-1-4-11-19)20-12-5-2-6-13-20)23-16-9-17-29(23)26(34)27-18-21-14-7-8-15-22(21)30(32)33/h1-8,10-15,23-24H,9,16-18H2,(H,27,34)(H,28,31)/t23-/m0/s1
InChIKeyUZKMDJRPPAXGMU-QHCPKHFHSA-N
XLogP4.34
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.34
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzhydryl-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzhydryl-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide (CID 10552479) is (2S)-N-benzhydryl-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzhydryl-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzhydryl-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide is O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCN1C(=S)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-N-benzhydryl-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide?
The InChIKey is UZKMDJRPPAXGMU-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26N4O3S/c31-25(28-24(19-10-3-1-4-11-19)20-12-5-2-6-13-20)23-16-9-17-29(23)26(34)27-18-21-14-7-8-15-22(21)30(32)33/h1-8,10-15,23-24H,9,16-18H2,(H,27,34)(H,28,31)/t23-/m0/s1.
What are the key properties of (2S)-N-benzhydryl-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide?
(2S)-N-benzhydryl-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide has a molecular weight of 474.59 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzhydryl-1-[(2-nitrophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10552479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).