N'-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]thiomorpholine-4-carboximidamide

C15H19F2N3OS — CID 120671512

IUPACN'-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\[C@H]1C[C@@H]1c1ccccc1OC(F)F)N1CCSCC1
InChIInChI=1S/C15H19F2N3OS/c16-14(17)21-13-4-2-1-3-10(13)11-9-12(11)19-15(18)20-5-7-22-8-6-20/h1-4,11-12,14H,5-9H2,(H2,18,19)/t11-,12+/m1/s1
InChIKeyIXXYBXHHOPPTTG-NEPJUHHUSA-N
MW327.40 g/mol
LogP2.51
Rot. Bonds4

About N'-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]thiomorpholine-4-carboximidamide

N'-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]thiomorpholine-4-carboximidamide (PubChem CID 120671512) has the molecular formula C15H19F2N3OS and a molecular weight of 327.40 g/mol. Its IUPAC name is N'-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]thiomorpholine-4-carboximidamide
PubChem CID120671512
Molecular FormulaC15H19F2N3OS
Molecular Weight327.40 g/mol
Exact Mass327.12
IUPAC NameN'-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\[C@H]1C[C@@H]1c1ccccc1OC(F)F)N1CCSCC1
InChIInChI=1S/C15H19F2N3OS/c16-14(17)21-13-4-2-1-3-10(13)11-9-12(11)19-15(18)20-5-7-22-8-6-20/h1-4,11-12,14H,5-9H2,(H2,18,19)/t11-,12+/m1/s1
InChIKeyIXXYBXHHOPPTTG-NEPJUHHUSA-N
XLogP2.51
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2-fluorophenyl)cyclopropyl]thiomorpholine-4-carboximidamide
CID 111101079
N'-[(1R,2S)-2-naphthalen-1-ylcyclopropyl]thiomorpholine-4-carboximidamide
CID 120666030
N'-[2-(2-fluorophenyl)cyclopropyl]morpholine-4-carboximidamide
CID 111101017
4-(4-fluorophenyl)-N'-[2-(2-fluorophenyl)cyclopropyl]piperazine-1-carboximidamide
CID 111101089
N'-(2,3-dihydro-1-benzofuran-3-yl)thiomorpholine-4-carboximidamide
CID 86792138
2-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 120671485
N'-[2-(2,6-difluorophenyl)cyclopropyl]piperidine-1-carboximidamide
CID 111815372
1-[2-[2-(difluoromethoxy)phenyl]cyclopropyl]ethanamine
CID 43150374
N'-[2-(2-fluorophenoxy)propyl]thiomorpholine-4-carboximidamide
CID 111820650
N'-[(1R,2S)-2-[4-(difluoromethoxy)phenyl]cyclopropyl]-2-methylmorpholine-4-carboximidamide
CID 120663236
N'-[(1R,2S)-2-[4-(difluoromethoxy)phenyl]cyclopropyl]-2-methylmorpholine-4-carboximidamide;hydroiodide
CID 120663235
N'-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]azepane-1-carboximidamide
CID 120606046

Frequently Asked Questions

What is the IUPAC name of N'-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]thiomorpholine-4-carboximidamide (CID 120671512) is N'-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]thiomorpholine-4-carboximidamide is N/C(=N\[C@H]1C[C@@H]1c1ccccc1OC(F)F)N1CCSCC1.
What is the InChIKey of N'-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]thiomorpholine-4-carboximidamide?
The InChIKey is IXXYBXHHOPPTTG-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H19F2N3OS/c16-14(17)21-13-4-2-1-3-10(13)11-9-12(11)19-15(18)20-5-7-22-8-6-20/h1-4,11-12,14H,5-9H2,(H2,18,19)/t11-,12+/m1/s1.
What are the key properties of N'-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]thiomorpholine-4-carboximidamide?
N'-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]thiomorpholine-4-carboximidamide has a molecular weight of 327.40 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S,2R)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 120671512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).