3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid

C17H13Cl3N4O5S — CID 2829906

IUPAC3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
SMILESO=C(O)c1cccc(NC(=S)NC(NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1
InChIInChI=1S/C17H13Cl3N4O5S/c18-17(19,20)15(22-13(25)11-6-1-2-7-12(11)24(28)29)23-16(30)21-10-5-3-4-9(8-10)14(26)27/h1-8,15H,(H,22,25)(H,26,27)(H2,21,23,30)
InChIKeyROYRRLXVBMHJCO-UHFFFAOYSA-N
MW491.74 g/mol
LogP3.71
Rot. Bonds6

About 3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid

3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid (PubChem CID 2829906) has the molecular formula C17H13Cl3N4O5S and a molecular weight of 491.74 g/mol. Its IUPAC name is 3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
PubChem CID2829906
Molecular FormulaC17H13Cl3N4O5S
Molecular Weight491.74 g/mol
Exact Mass489.97
IUPAC Name3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
SMILESO=C(O)c1cccc(NC(=S)NC(NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1
InChIInChI=1S/C17H13Cl3N4O5S/c18-17(19,20)15(22-13(25)11-6-1-2-7-12(11)24(28)29)23-16(30)21-10-5-3-4-9(8-10)14(26)27/h1-8,15H,(H,22,25)(H,26,27)(H2,21,23,30)
InChIKeyROYRRLXVBMHJCO-UHFFFAOYSA-N
XLogP3.71
TPSA133.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.74
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Related Compounds

2-nitro-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1380050
2-nitro-N-[(1S)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide
CID 98334632
3-[[2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 44721806
2-nitro-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1380047
4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2252582
N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide
CID 1101114
2-[[2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2830010
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
3-[(2,2,2-trichloro-1-formamidoethyl)carbamothioylamino]benzoic acid
CID 134099289
3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 2260023
N-[(1R)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-iodobenzamide
CID 98150971
N-[(1S)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 1070702

Frequently Asked Questions

What is the IUPAC name of 3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid?
The IUPAC name of 3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid (CID 2829906) is 3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid is O=C(O)c1cccc(NC(=S)NC(NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1.
What is the InChIKey of 3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid?
The InChIKey is ROYRRLXVBMHJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N4O5S/c18-17(19,20)15(22-13(25)11-6-1-2-7-12(11)24(28)29)23-16(30)21-10-5-3-4-9(8-10)14(26)27/h1-8,15H,(H,22,25)(H,26,27)(H2,21,23,30).
What are the key properties of 3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid?
3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid has a molecular weight of 491.74 g/mol, XLogP of 3.71, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 2829906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).