(2S)-N-benzhydryl-1-[(2-nitroanilino)carbamothioyl]pyrrolidine-2-carboxamide

C25H25N5O3S — CID 10344874

IUPAC(2S)-N-benzhydryl-1-[(2-nitroanilino)carbamothioyl]pyrrolidine-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCN1C(=S)NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H25N5O3S/c31-24(26-23(18-10-3-1-4-11-18)19-12-5-2-6-13-19)22-16-9-17-29(22)25(34)28-27-20-14-7-8-15-21(20)30(32)33/h1-8,10-15,22-23,27H,9,16-17H2,(H,26,31)(H,28,34)/t22-/m0/s1
InChIKeyRDLJFYDPHNQKHM-QFIPXVFZSA-N
MW475.57 g/mol
LogP4.17
Rot. Bonds7

About (2S)-N-benzhydryl-1-[(2-nitroanilino)carbamothioyl]pyrrolidine-2-carboxamide

(2S)-N-benzhydryl-1-[(2-nitroanilino)carbamothioyl]pyrrolidine-2-carboxamide (PubChem CID 10344874) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is (2S)-N-benzhydryl-1-[(2-nitroanilino)carbamothioyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzhydryl-1-[(2-nitroanilino)carbamothioyl]pyrrolidine-2-carboxamide
PubChem CID10344874
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name(2S)-N-benzhydryl-1-[(2-nitroanilino)carbamothioyl]pyrrolidine-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCN1C(=S)NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H25N5O3S/c31-24(26-23(18-10-3-1-4-11-18)19-12-5-2-6-13-19)22-16-9-17-29(22)25(34)28-27-20-14-7-8-15-21(20)30(32)33/h1-8,10-15,22-23,27H,9,16-17H2,(H,26,31)(H,28,34)/t22-/m0/s1
InChIKeyRDLJFYDPHNQKHM-QFIPXVFZSA-N
XLogP4.17
TPSA99.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.17
H-Bond Donors ≤ 53
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 (2S)-N-benzhydryl-1-[(2-nitroanilino)carbamothioyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzhydryl-1-[(2-nitroanilino)carbamothioyl]pyrrolidine-2-carboxamide (CID 10344874) is (2S)-N-benzhydryl-1-[(2-nitroanilino)carbamothioyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzhydryl-1-[(2-nitroanilino)carbamothioyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzhydryl-1-[(2-nitroanilino)carbamothioyl]pyrrolidine-2-carboxamide is O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCN1C(=S)NNc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-N-benzhydryl-1-[(2-nitroanilino)carbamothioyl]pyrrolidine-2-carboxamide?
The InChIKey is RDLJFYDPHNQKHM-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25N5O3S/c31-24(26-23(18-10-3-1-4-11-18)19-12-5-2-6-13-19)22-16-9-17-29(22)25(34)28-27-20-14-7-8-15-21(20)30(32)33/h1-8,10-15,22-23,27H,9,16-17H2,(H,26,31)(H,28,34)/t22-/m0/s1.
What are the key properties of (2S)-N-benzhydryl-1-[(2-nitroanilino)carbamothioyl]pyrrolidine-2-carboxamide?
(2S)-N-benzhydryl-1-[(2-nitroanilino)carbamothioyl]pyrrolidine-2-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzhydryl-1-[(2-nitroanilino)carbamothioyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10344874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).