3-chloro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide

C16H12Cl4N4O3S — CID 3093465

IUPAC3-chloro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide
SMILESO=C(NC(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1
InChIInChI=1S/C16H12Cl4N4O3S/c17-10-3-1-2-9(8-10)13(25)22-14(16(18,19)20)23-15(28)21-11-4-6-12(7-5-11)24(26)27/h1-8,14H,(H,22,25)(H2,21,23,28)
InChIKeyBOQFPQRKALDOMX-UHFFFAOYSA-N
MW482.18 g/mol
LogP4.66
Rot. Bonds5

About 3-chloro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide

3-chloro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 3093465) has the molecular formula C16H12Cl4N4O3S and a molecular weight of 482.18 g/mol. Its IUPAC name is 3-chloro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide
PubChem CID3093465
Molecular FormulaC16H12Cl4N4O3S
Molecular Weight482.18 g/mol
Exact Mass479.94
IUPAC Name3-chloro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide
SMILESO=C(NC(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1
InChIInChI=1S/C16H12Cl4N4O3S/c17-10-3-1-2-9(8-10)13(25)22-14(16(18,19)20)23-15(28)21-11-4-6-12(7-5-11)24(26)27/h1-8,14H,(H,22,25)(H2,21,23,28)
InChIKeyBOQFPQRKALDOMX-UHFFFAOYSA-N
XLogP4.66
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.18
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of 3-chloro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide (CID 3093465) is 3-chloro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 3-chloro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide is O=C(NC(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is BOQFPQRKALDOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl4N4O3S/c17-10-3-1-2-9(8-10)13(25)22-14(16(18,19)20)23-15(28)21-11-4-6-12(7-5-11)24(26)27/h1-8,14H,(H,22,25)(H2,21,23,28).
What are the key properties of 3-chloro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide?
3-chloro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 482.18 g/mol, XLogP of 4.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 3093465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).