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

C17H15Cl3N4O3S — CID 3537451

IUPAC2-methyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide
SMILESCc1ccccc1C(=O)NC(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H15Cl3N4O3S/c1-10-4-2-3-5-13(10)14(25)22-15(17(18,19)20)23-16(28)21-11-6-8-12(9-7-11)24(26)27/h2-9,15H,1H3,(H,22,25)(H2,21,23,28)
InChIKeyZSWMAYIWAYRKAL-UHFFFAOYSA-N
MW461.76 g/mol
LogP4.32
Rot. Bonds5

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

2-methyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 3537451) has the molecular formula C17H15Cl3N4O3S and a molecular weight of 461.76 g/mol. Its IUPAC name is 2-methyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide
PubChem CID3537451
Molecular FormulaC17H15Cl3N4O3S
Molecular Weight461.76 g/mol
Exact Mass459.99
IUPAC Name2-methyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide
SMILESCc1ccccc1C(=O)NC(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H15Cl3N4O3S/c1-10-4-2-3-5-13(10)14(25)22-15(17(18,19)20)23-16(28)21-11-6-8-12(9-7-11)24(26)27/h2-9,15H,1H3,(H,22,25)(H2,21,23,28)
InChIKeyZSWMAYIWAYRKAL-UHFFFAOYSA-N
XLogP4.32
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.76
LogP ≤ 54.32
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 2-methyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of 2-methyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide (CID 3537451) is 2-methyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 2-methyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 2-methyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide is Cc1ccccc1C(=O)NC(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is ZSWMAYIWAYRKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl3N4O3S/c1-10-4-2-3-5-13(10)14(25)22-15(17(18,19)20)23-16(28)21-11-6-8-12(9-7-11)24(26)27/h2-9,15H,1H3,(H,22,25)(H2,21,23,28).
What are the key properties of 2-methyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide?
2-methyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 461.76 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 3537451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).