(3R,4S)-1-naphthalen-1-yl-3-nitro-4-phenylazetidine-2-thione

C19H14N2O2S — CID 135018925

IUPAC(3R,4S)-1-naphthalen-1-yl-3-nitro-4-phenylazetidine-2-thione
SMILESO=[N+]([O-])[C@H]1C(=S)N(c2cccc3ccccc23)[C@H]1c1ccccc1
InChIInChI=1S/C19H14N2O2S/c22-21(23)18-17(14-8-2-1-3-9-14)20(19(18)24)16-12-6-10-13-7-4-5-11-15(13)16/h1-12,17-18H/t17-,18+/m0/s1
InChIKeyULRSAZFZIUYPLQ-ZWKOTPCHSA-N
MW334.40 g/mol
LogP4.37
Rot. Bonds3

About (3R,4S)-1-naphthalen-1-yl-3-nitro-4-phenylazetidine-2-thione

(3R,4S)-1-naphthalen-1-yl-3-nitro-4-phenylazetidine-2-thione (PubChem CID 135018925) has the molecular formula C19H14N2O2S and a molecular weight of 334.40 g/mol. Its IUPAC name is (3R,4S)-1-naphthalen-1-yl-3-nitro-4-phenylazetidine-2-thione.

Molecular Properties

Compound Name(3R,4S)-1-naphthalen-1-yl-3-nitro-4-phenylazetidine-2-thione
PubChem CID135018925
Molecular FormulaC19H14N2O2S
Molecular Weight334.40 g/mol
Exact Mass334.08
IUPAC Name(3R,4S)-1-naphthalen-1-yl-3-nitro-4-phenylazetidine-2-thione
SMILESO=[N+]([O-])[C@H]1C(=S)N(c2cccc3ccccc23)[C@H]1c1ccccc1
InChIInChI=1S/C19H14N2O2S/c22-21(23)18-17(14-8-2-1-3-9-14)20(19(18)24)16-12-6-10-13-7-4-5-11-15(13)16/h1-12,17-18H/t17-,18+/m0/s1
InChIKeyULRSAZFZIUYPLQ-ZWKOTPCHSA-N
XLogP4.37
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3R,4S)-1-naphthalen-1-yl-3-nitro-4-phenylazetidine-2-thione?
The IUPAC name of (3R,4S)-1-naphthalen-1-yl-3-nitro-4-phenylazetidine-2-thione (CID 135018925) is (3R,4S)-1-naphthalen-1-yl-3-nitro-4-phenylazetidine-2-thione.
What is the SMILES notation for (3R,4S)-1-naphthalen-1-yl-3-nitro-4-phenylazetidine-2-thione?
The canonical SMILES for (3R,4S)-1-naphthalen-1-yl-3-nitro-4-phenylazetidine-2-thione is O=[N+]([O-])[C@H]1C(=S)N(c2cccc3ccccc23)[C@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-1-naphthalen-1-yl-3-nitro-4-phenylazetidine-2-thione?
The InChIKey is ULRSAZFZIUYPLQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H14N2O2S/c22-21(23)18-17(14-8-2-1-3-9-14)20(19(18)24)16-12-6-10-13-7-4-5-11-15(13)16/h1-12,17-18H/t17-,18+/m0/s1.
What are the key properties of (3R,4S)-1-naphthalen-1-yl-3-nitro-4-phenylazetidine-2-thione?
(3R,4S)-1-naphthalen-1-yl-3-nitro-4-phenylazetidine-2-thione has a molecular weight of 334.40 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-naphthalen-1-yl-3-nitro-4-phenylazetidine-2-thione is sourced from PubChem (CID 135018925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).