ethyl 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioylamino]acetate

C11H12ClF3N4O2S — CID 2774340

IUPACethyl 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioylamino]acetate
SMILESCCOC(=O)CNC(=S)NNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H12ClF3N4O2S/c1-2-21-8(20)5-17-10(22)19-18-9-7(12)3-6(4-16-9)11(13,14)15/h3-4H,2,5H2,1H3,(H,16,18)(H2,17,19,22)
InChIKeyGBOQLZHDNHNXBP-UHFFFAOYSA-N
MW356.76 g/mol
LogP2.11
Rot. Bonds5

About ethyl 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioylamino]acetate

ethyl 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioylamino]acetate (PubChem CID 2774340) has the molecular formula C11H12ClF3N4O2S and a molecular weight of 356.76 g/mol. Its IUPAC name is ethyl 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioylamino]acetate
PubChem CID2774340
Molecular FormulaC11H12ClF3N4O2S
Molecular Weight356.76 g/mol
Exact Mass356.03
IUPAC Nameethyl 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioylamino]acetate
SMILESCCOC(=O)CNC(=S)NNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H12ClF3N4O2S/c1-2-21-8(20)5-17-10(22)19-18-9-7(12)3-6(4-16-9)11(13,14)15/h3-4H,2,5H2,1H3,(H,16,18)(H2,17,19,22)
InChIKeyGBOQLZHDNHNXBP-UHFFFAOYSA-N
XLogP2.11
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.76
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioylamino]acetate?
The IUPAC name of ethyl 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioylamino]acetate (CID 2774340) is ethyl 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioylamino]acetate.
What is the SMILES notation for ethyl 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioylamino]acetate?
The canonical SMILES for ethyl 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioylamino]acetate is CCOC(=O)CNC(=S)NNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of ethyl 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioylamino]acetate?
The InChIKey is GBOQLZHDNHNXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N4O2S/c1-2-21-8(20)5-17-10(22)19-18-9-7(12)3-6(4-16-9)11(13,14)15/h3-4H,2,5H2,1H3,(H,16,18)(H2,17,19,22).
What are the key properties of ethyl 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioylamino]acetate?
ethyl 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioylamino]acetate has a molecular weight of 356.76 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamothioylamino]acetate is sourced from PubChem (CID 2774340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).