3-nitro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide

C20H15Cl3N4O3S — CID 1380099

About 3-nitro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide

3-nitro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide (PubChem CID 1380099) has the molecular formula C20H15Cl3N4O3S and a molecular weight of 497.79 g/mol. Its IUPAC name is 3-nitro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-nitro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
• PubChem CID: 1380099
• Molecular Formula: C20H15Cl3N4O3S
• Molecular Weight: 497.79 g/mol
• Exact Mass: 495.99
• IUPAC Name: 3-nitro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
• SMILES: O=C(N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C20H15Cl3N4O3S/c21-20(22,23)18(25-17(28)13-7-3-8-14(11-13)27(29)30)26-19(31)24-16-10-4-6-12-5-1-2-9-15(12)16/h1-11,18H,(H,25,28)(H2,24,26,31)/t18-/m0/s1
• InChIKey: IQVUTBMGOYXRPH-SFHVURJKSA-N
• XLogP: 5.16
• TPSA: 96.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.79
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide?

The IUPAC name of 3-nitro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide (CID 1380099) is 3-nitro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide.

What is the SMILES notation for 3-nitro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide?

The canonical SMILES for 3-nitro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide is O=C(N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-nitro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide?

The InChIKey is IQVUTBMGOYXRPH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H15Cl3N4O3S/c21-20(22,23)18(25-17(28)13-7-3-8-14(11-13)27(29)30)26-19(31)24-16-10-4-6-12-5-1-2-9-15(12)16/h1-11,18H,(H,25,28)(H2,24,26,31)/t18-/m0/s1.

What are the key properties of 3-nitro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide?

3-nitro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide has a molecular weight of 497.79 g/mol, XLogP of 5.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide is sourced from PubChem (CID 1380099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).