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

C16H20F3N3S — CID 120671536

IUPACN'-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\C1CC(c2ccc(C(F)(F)F)cc2)C1)N1CCSCC1
InChIInChI=1S/C16H20F3N3S/c17-16(18,19)13-3-1-11(2-4-13)12-9-14(10-12)21-15(20)22-5-7-23-8-6-22/h1-4,12,14H,5-10H2,(H2,20,21)
InChIKeyAUKNMTVUNCQLNY-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.31
Rot. Bonds2

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

N'-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]thiomorpholine-4-carboximidamide (PubChem CID 120671536) has the molecular formula C16H20F3N3S and a molecular weight of 343.42 g/mol. Its IUPAC name is N'-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]thiomorpholine-4-carboximidamide
PubChem CID120671536
Molecular FormulaC16H20F3N3S
Molecular Weight343.42 g/mol
Exact Mass343.13
IUPAC NameN'-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\C1CC(c2ccc(C(F)(F)F)cc2)C1)N1CCSCC1
InChIInChI=1S/C16H20F3N3S/c17-16(18,19)13-3-1-11(2-4-13)12-9-14(10-12)21-15(20)22-5-7-23-8-6-22/h1-4,12,14H,5-10H2,(H2,20,21)
InChIKeyAUKNMTVUNCQLNY-UHFFFAOYSA-N
XLogP3.31
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.31
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-[4-(trifluoromethyl)phenyl]cyclobutyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]thiomorpholine-4-carboximidamide (CID 120671536) is N'-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]thiomorpholine-4-carboximidamide is N/C(=N\C1CC(c2ccc(C(F)(F)F)cc2)C1)N1CCSCC1.
What is the InChIKey of N'-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]thiomorpholine-4-carboximidamide?
The InChIKey is AUKNMTVUNCQLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3S/c17-16(18,19)13-3-1-11(2-4-13)12-9-14(10-12)21-15(20)22-5-7-23-8-6-22/h1-4,12,14H,5-10H2,(H2,20,21).
What are the key properties of N'-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]thiomorpholine-4-carboximidamide?
N'-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]thiomorpholine-4-carboximidamide has a molecular weight of 343.42 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 120671536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).