[(Z)-N-sulfanyl-C-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]carbonimidoyl] formate

C12H11F3N2O3S — CID 144595506

IUPAC[(Z)-N-sulfanyl-C-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]carbonimidoyl] formate
SMILESO=CO/C(=N\S)c1ccc(C(=O)NCCC(F)(F)F)cc1
InChIInChI=1S/C12H11F3N2O3S/c13-12(14,15)5-6-16-10(19)8-1-3-9(4-2-8)11(17-21)20-7-18/h1-4,7,21H,5-6H2,(H,16,19)/b17-11-
InChIKeyNQTRHQAMBPNPLJ-BOPFTXTBSA-N
MW320.29 g/mol
LogP2.13
Rot. Bonds5

About [(Z)-N-sulfanyl-C-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]carbonimidoyl] formate

[(Z)-N-sulfanyl-C-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]carbonimidoyl] formate (PubChem CID 144595506) has the molecular formula C12H11F3N2O3S and a molecular weight of 320.29 g/mol. Its IUPAC name is [(Z)-N-sulfanyl-C-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]carbonimidoyl] formate.

Molecular Properties

Compound Name[(Z)-N-sulfanyl-C-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]carbonimidoyl] formate
PubChem CID144595506
Molecular FormulaC12H11F3N2O3S
Molecular Weight320.29 g/mol
Exact Mass320.04
IUPAC Name[(Z)-N-sulfanyl-C-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]carbonimidoyl] formate
SMILESO=CO/C(=N\S)c1ccc(C(=O)NCCC(F)(F)F)cc1
InChIInChI=1S/C12H11F3N2O3S/c13-12(14,15)5-6-16-10(19)8-1-3-9(4-2-8)11(17-21)20-7-18/h1-4,7,21H,5-6H2,(H,16,19)/b17-11-
InChIKeyNQTRHQAMBPNPLJ-BOPFTXTBSA-N
XLogP2.13
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-N-sulfanyl-C-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]carbonimidoyl] formate?
The IUPAC name of [(Z)-N-sulfanyl-C-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]carbonimidoyl] formate (CID 144595506) is [(Z)-N-sulfanyl-C-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]carbonimidoyl] formate.
What is the SMILES notation for [(Z)-N-sulfanyl-C-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]carbonimidoyl] formate?
The canonical SMILES for [(Z)-N-sulfanyl-C-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]carbonimidoyl] formate is O=CO/C(=N\S)c1ccc(C(=O)NCCC(F)(F)F)cc1.
What is the InChIKey of [(Z)-N-sulfanyl-C-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]carbonimidoyl] formate?
The InChIKey is NQTRHQAMBPNPLJ-BOPFTXTBSA-N. The full InChI is InChI=1S/C12H11F3N2O3S/c13-12(14,15)5-6-16-10(19)8-1-3-9(4-2-8)11(17-21)20-7-18/h1-4,7,21H,5-6H2,(H,16,19)/b17-11-.
What are the key properties of [(Z)-N-sulfanyl-C-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]carbonimidoyl] formate?
[(Z)-N-sulfanyl-C-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]carbonimidoyl] formate has a molecular weight of 320.29 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-N-sulfanyl-C-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]carbonimidoyl] formate is sourced from PubChem (CID 144595506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).