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

C17H13Cl4N3O3S — CID 1106829

IUPAC4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)N[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C17H13Cl4N3O3S/c18-11-3-1-2-10(8-11)13(25)23-15(17(19,20)21)24-16(28)22-12-6-4-9(5-7-12)14(26)27/h1-8,15H,(H,23,25)(H,26,27)(H2,22,24,28)/t15-/m0/s1
InChIKeyYDELQAYVLLBVFC-HNNXBMFYSA-N
MW481.19 g/mol
LogP4.45
Rot. Bonds5

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

4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid (PubChem CID 1106829) has the molecular formula C17H13Cl4N3O3S and a molecular weight of 481.19 g/mol. Its IUPAC name is 4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
PubChem CID1106829
Molecular FormulaC17H13Cl4N3O3S
Molecular Weight481.19 g/mol
Exact Mass478.94
IUPAC Name4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)N[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C17H13Cl4N3O3S/c18-11-3-1-2-10(8-11)13(25)23-15(17(19,20)21)24-16(28)22-12-6-4-9(5-7-12)14(26)27/h1-8,15H,(H,23,25)(H,26,27)(H2,22,24,28)/t15-/m0/s1
InChIKeyYDELQAYVLLBVFC-HNNXBMFYSA-N
XLogP4.45
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.19
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide
CID 4530663
N-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide
CID 5254034
4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2252582
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
butyl 4-[[2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 3934820
3-chloro-N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 7025535
3-chloro-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 5253781
3-chloro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 3093468
3-chloro-N-[2,2,2-trichloro-1-[(5-chloro-2-pyridinyl)carbamothioylamino]ethyl]benzamide
CID 3480025
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide
CID 4511301
3-iodo-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]benzamide
CID 99692082
3-bromo-N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]benzamide
CID 3728525

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid?
The IUPAC name of 4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid (CID 1106829) is 4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid is O=C(O)c1ccc(NC(=S)N[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid?
The InChIKey is YDELQAYVLLBVFC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H13Cl4N3O3S/c18-11-3-1-2-10(8-11)13(25)23-15(17(19,20)21)24-16(28)22-12-6-4-9(5-7-12)14(26)27/h1-8,15H,(H,23,25)(H,26,27)(H2,22,24,28)/t15-/m0/s1.
What are the key properties of 4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid?
4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid has a molecular weight of 481.19 g/mol, XLogP of 4.45, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 1106829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).