4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid

C17H13Cl3N4O5S — CID 2252582

IUPAC4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)N[C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C17H13Cl3N4O5S/c18-17(19,20)15(22-13(25)10-2-1-3-12(8-10)24(28)29)23-16(30)21-11-6-4-9(5-7-11)14(26)27/h1-8,15H,(H,22,25)(H,26,27)(H2,21,23,30)/t15-/m1/s1
InChIKeyVUFXKSVQORMQHZ-OAHLLOKOSA-N
MW491.74 g/mol
LogP3.71
Rot. Bonds6

About 4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid

4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid (PubChem CID 2252582) has the molecular formula C17H13Cl3N4O5S and a molecular weight of 491.74 g/mol. Its IUPAC name is 4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
PubChem CID2252582
Molecular FormulaC17H13Cl3N4O5S
Molecular Weight491.74 g/mol
Exact Mass489.97
IUPAC Name4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)N[C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C17H13Cl3N4O5S/c18-17(19,20)15(22-13(25)10-2-1-3-12(8-10)24(28)29)23-16(30)21-11-6-4-9(5-7-11)14(26)27/h1-8,15H,(H,22,25)(H,26,27)(H2,21,23,30)/t15-/m1/s1
InChIKeyVUFXKSVQORMQHZ-OAHLLOKOSA-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-[[2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2830010
4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 1106829
3-nitro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 1380099
3-nitro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1180937
4-fluoro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide
CID 5056899
3,5-dinitro-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide
CID 5057243
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
N-[(1S)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 1070702
3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2829906
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide
CID 7024840
N-[(1R)-2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide
CID 1070692

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid?
The IUPAC name of 4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid (CID 2252582) is 4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid is O=C(O)c1ccc(NC(=S)N[C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid?
The InChIKey is VUFXKSVQORMQHZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H13Cl3N4O5S/c18-17(19,20)15(22-13(25)10-2-1-3-12(8-10)24(28)29)23-16(30)21-11-6-4-9(5-7-11)14(26)27/h1-8,15H,(H,22,25)(H,26,27)(H2,21,23,30)/t15-/m1/s1.
What are the key properties of 4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid?
4-[[(1R)-2,2,2-trichloro-1-[(3-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 4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 2252582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).