2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C18H25F3N4OS — CID 111067632

IUPAC2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\CC1(N2CCSCC2)CCCC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H25F3N4OS/c19-18(20,21)26-15-5-3-14(4-6-15)24-16(22)23-13-17(7-1-2-8-17)25-9-11-27-12-10-25/h3-6H,1-2,7-13H2,(H3,22,23,24)
InChIKeyBXWXJEIHNHCGHG-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.67
Rot. Bonds5

About 2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111067632) has the molecular formula C18H25F3N4OS and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111067632
Molecular FormulaC18H25F3N4OS
Molecular Weight402.49 g/mol
Exact Mass402.17
IUPAC Name2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\CC1(N2CCSCC2)CCCC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H25F3N4OS/c19-18(20,21)26-15-5-3-14(4-6-15)24-16(22)23-13-17(7-1-2-8-17)25-9-11-27-12-10-25/h3-6H,1-2,7-13H2,(H3,22,23,24)
InChIKeyBXWXJEIHNHCGHG-UHFFFAOYSA-N
XLogP3.67
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111067632) is 2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is N/C(=N\CC1(N2CCSCC2)CCCC1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is BXWXJEIHNHCGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4OS/c19-18(20,21)26-15-5-3-14(4-6-15)24-16(22)23-13-17(7-1-2-8-17)25-9-11-27-12-10-25/h3-6H,1-2,7-13H2,(H3,22,23,24).
What are the key properties of 2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 402.49 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111067632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).