N'-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboximidamide

C13H16F3N3S — CID 111026733

IUPACN'-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\Cc1cccc(C(F)(F)F)c1)N1CCSCC1
InChIInChI=1S/C13H16F3N3S/c14-13(15,16)11-3-1-2-10(8-11)9-18-12(17)19-4-6-20-7-5-19/h1-3,8H,4-7,9H2,(H2,17,18)
InChIKeyBMIXZYUADOHHRJ-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.57
Rot. Bonds2

About N'-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboximidamide

N'-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboximidamide (PubChem CID 111026733) has the molecular formula C13H16F3N3S and a molecular weight of 303.35 g/mol. Its IUPAC name is N'-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
PubChem CID111026733
Molecular FormulaC13H16F3N3S
Molecular Weight303.35 g/mol
Exact Mass303.10
IUPAC NameN'-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\Cc1cccc(C(F)(F)F)c1)N1CCSCC1
InChIInChI=1S/C13H16F3N3S/c14-13(15,16)11-3-1-2-10(8-11)9-18-12(17)19-4-6-20-7-5-19/h1-3,8H,4-7,9H2,(H2,17,18)
InChIKeyBMIXZYUADOHHRJ-UHFFFAOYSA-N
XLogP2.57
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboximidamide (CID 111026733) is N'-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboximidamide is N/C(=N\Cc1cccc(C(F)(F)F)c1)N1CCSCC1.
What is the InChIKey of N'-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboximidamide?
The InChIKey is BMIXZYUADOHHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3S/c14-13(15,16)11-3-1-2-10(8-11)9-18-12(17)19-4-6-20-7-5-19/h1-3,8H,4-7,9H2,(H2,17,18).
What are the key properties of N'-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboximidamide?
N'-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboximidamide has a molecular weight of 303.35 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111026733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).