4-[[(1S)-2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]carbamothioylamino]benzoate

C12H10Cl3FN3O3S- — CID 7025531

IUPAC4-[[(1S)-2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]carbamothioylamino]benzoate
SMILESO=C(CF)N[C@@H](NC(=S)Nc1ccc(C(=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H11Cl3FN3O3S/c13-12(14,15)10(18-8(20)5-16)19-11(23)17-7-3-1-6(2-4-7)9(21)22/h1-4,10H,5H2,(H,18,20)(H,21,22)(H2,17,19,23)/p-1/t10-/m0/s1
InChIKeyQNKQVUJYOUZGGE-JTQLQIEISA-M
MW401.65 g/mol
LogP1.12
Rot. Bonds5

About 4-[[(1S)-2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]carbamothioylamino]benzoate

4-[[(1S)-2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]carbamothioylamino]benzoate (PubChem CID 7025531) has the molecular formula C12H10Cl3FN3O3S- and a molecular weight of 401.65 g/mol. Its IUPAC name is 4-[[(1S)-2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Name4-[[(1S)-2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]carbamothioylamino]benzoate
PubChem CID7025531
Molecular FormulaC12H10Cl3FN3O3S-
Molecular Weight401.65 g/mol
Exact Mass399.95
IUPAC Name4-[[(1S)-2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]carbamothioylamino]benzoate
SMILESO=C(CF)N[C@@H](NC(=S)Nc1ccc(C(=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H11Cl3FN3O3S/c13-12(14,15)10(18-8(20)5-16)19-11(23)17-7-3-1-6(2-4-7)9(21)22/h1-4,10H,5H2,(H,18,20)(H,21,22)(H2,17,19,23)/p-1/t10-/m0/s1
InChIKeyQNKQVUJYOUZGGE-JTQLQIEISA-M
XLogP1.12
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.65
LogP ≤ 51.12
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide
CID 5013069
2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide
CID 7037232
4-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]carbamothioylamino]benzoate
CID 3711416
2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]acetamide
CID 2252597
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2830638
2-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3641256
4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 3093407
2-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 40507717
3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoate
CID 2260022
N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide
CID 2145598
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133219
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518174

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]carbamothioylamino]benzoate?
The IUPAC name of 4-[[(1S)-2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]carbamothioylamino]benzoate (CID 7025531) is 4-[[(1S)-2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]carbamothioylamino]benzoate.
What is the SMILES notation for 4-[[(1S)-2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]carbamothioylamino]benzoate?
The canonical SMILES for 4-[[(1S)-2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]carbamothioylamino]benzoate is O=C(CF)N[C@@H](NC(=S)Nc1ccc(C(=O)[O-])cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 4-[[(1S)-2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]carbamothioylamino]benzoate?
The InChIKey is QNKQVUJYOUZGGE-JTQLQIEISA-M. The full InChI is InChI=1S/C12H11Cl3FN3O3S/c13-12(14,15)10(18-8(20)5-16)19-11(23)17-7-3-1-6(2-4-7)9(21)22/h1-4,10H,5H2,(H,18,20)(H,21,22)(H2,17,19,23)/p-1/t10-/m0/s1.
What are the key properties of 4-[[(1S)-2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]carbamothioylamino]benzoate?
4-[[(1S)-2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]carbamothioylamino]benzoate has a molecular weight of 401.65 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 7025531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).