2-[[2,2,2-trichloro-1-(cyclopropanecarbonylamino)ethyl]carbamothioylamino]benzoic acid

C14H14Cl3N3O3S — CID 10158513

IUPAC2-[[2,2,2-trichloro-1-(cyclopropanecarbonylamino)ethyl]carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=S)NC(NC(=O)C1CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H14Cl3N3O3S/c15-14(16,17)12(19-10(21)7-5-6-7)20-13(24)18-9-4-2-1-3-8(9)11(22)23/h1-4,7,12H,5-6H2,(H,19,21)(H,22,23)(H2,18,20,24)
InChIKeyKSJXLYZIYGPNKY-UHFFFAOYSA-N
MW410.71 g/mol
LogP2.89
Rot. Bonds5

About 2-[[2,2,2-trichloro-1-(cyclopropanecarbonylamino)ethyl]carbamothioylamino]benzoic acid

2-[[2,2,2-trichloro-1-(cyclopropanecarbonylamino)ethyl]carbamothioylamino]benzoic acid (PubChem CID 10158513) has the molecular formula C14H14Cl3N3O3S and a molecular weight of 410.71 g/mol. Its IUPAC name is 2-[[2,2,2-trichloro-1-(cyclopropanecarbonylamino)ethyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-[[2,2,2-trichloro-1-(cyclopropanecarbonylamino)ethyl]carbamothioylamino]benzoic acid
PubChem CID10158513
Molecular FormulaC14H14Cl3N3O3S
Molecular Weight410.71 g/mol
Exact Mass408.98
IUPAC Name2-[[2,2,2-trichloro-1-(cyclopropanecarbonylamino)ethyl]carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=S)NC(NC(=O)C1CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H14Cl3N3O3S/c15-14(16,17)12(19-10(21)7-5-6-7)20-13(24)18-9-4-2-1-3-8(9)11(22)23/h1-4,7,12H,5-6H2,(H,19,21)(H,22,23)(H2,18,20,24)
InChIKeyKSJXLYZIYGPNKY-UHFFFAOYSA-N
XLogP2.89
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.71
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2,2,2-trichloro-1-(cyclopropanecarbonylamino)ethyl]carbamothioylamino]benzoic acid?
The IUPAC name of 2-[[2,2,2-trichloro-1-(cyclopropanecarbonylamino)ethyl]carbamothioylamino]benzoic acid (CID 10158513) is 2-[[2,2,2-trichloro-1-(cyclopropanecarbonylamino)ethyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-[[2,2,2-trichloro-1-(cyclopropanecarbonylamino)ethyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 2-[[2,2,2-trichloro-1-(cyclopropanecarbonylamino)ethyl]carbamothioylamino]benzoic acid is O=C(O)c1ccccc1NC(=S)NC(NC(=O)C1CC1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-[[2,2,2-trichloro-1-(cyclopropanecarbonylamino)ethyl]carbamothioylamino]benzoic acid?
The InChIKey is KSJXLYZIYGPNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl3N3O3S/c15-14(16,17)12(19-10(21)7-5-6-7)20-13(24)18-9-4-2-1-3-8(9)11(22)23/h1-4,7,12H,5-6H2,(H,19,21)(H,22,23)(H2,18,20,24).
What are the key properties of 2-[[2,2,2-trichloro-1-(cyclopropanecarbonylamino)ethyl]carbamothioylamino]benzoic acid?
2-[[2,2,2-trichloro-1-(cyclopropanecarbonylamino)ethyl]carbamothioylamino]benzoic acid has a molecular weight of 410.71 g/mol, XLogP of 2.89, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2,2-trichloro-1-(cyclopropanecarbonylamino)ethyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 10158513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).