(1E)-1-[amino-[3-[4-(trifluoromethylsulfonyl)phenoxy]propoxyamino]methylidene]-2-propan-2-ylguanidine

C15H22F3N5O4S — CID 10342349

IUPAC(1E)-1-[amino-[3-[4-(trifluoromethylsulfonyl)phenoxy]propoxyamino]methylidene]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(N)/N=C(\N)NOCCCOc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H22F3N5O4S/c1-10(2)21-13(19)22-14(20)23-27-9-3-8-26-11-4-6-12(7-5-11)28(24,25)15(16,17)18/h4-7,10H,3,8-9H2,1-2H3,(H5,19,20,21,22,23)
InChIKeyGZTUYSFAXGCDIP-UHFFFAOYSA-N
MW425.43 g/mol
LogP1.31
Rot. Bonds8

About (1E)-1-[amino-[3-[4-(trifluoromethylsulfonyl)phenoxy]propoxyamino]methylidene]-2-propan-2-ylguanidine

(1E)-1-[amino-[3-[4-(trifluoromethylsulfonyl)phenoxy]propoxyamino]methylidene]-2-propan-2-ylguanidine (PubChem CID 10342349) has the molecular formula C15H22F3N5O4S and a molecular weight of 425.43 g/mol. Its IUPAC name is (1E)-1-[amino-[3-[4-(trifluoromethylsulfonyl)phenoxy]propoxyamino]methylidene]-2-propan-2-ylguanidine.

Molecular Properties

Compound Name(1E)-1-[amino-[3-[4-(trifluoromethylsulfonyl)phenoxy]propoxyamino]methylidene]-2-propan-2-ylguanidine
PubChem CID10342349
Molecular FormulaC15H22F3N5O4S
Molecular Weight425.43 g/mol
Exact Mass425.13
IUPAC Name(1E)-1-[amino-[3-[4-(trifluoromethylsulfonyl)phenoxy]propoxyamino]methylidene]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(N)/N=C(\N)NOCCCOc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H22F3N5O4S/c1-10(2)21-13(19)22-14(20)23-27-9-3-8-26-11-4-6-12(7-5-11)28(24,25)15(16,17)18/h4-7,10H,3,8-9H2,1-2H3,(H5,19,20,21,22,23)
InChIKeyGZTUYSFAXGCDIP-UHFFFAOYSA-N
XLogP1.31
TPSA141.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[amino-[3-[4-(trifluoromethylsulfonyl)phenoxy]propoxyamino]methylidene]-2-propan-2-ylguanidine?
The IUPAC name of (1E)-1-[amino-[3-[4-(trifluoromethylsulfonyl)phenoxy]propoxyamino]methylidene]-2-propan-2-ylguanidine (CID 10342349) is (1E)-1-[amino-[3-[4-(trifluoromethylsulfonyl)phenoxy]propoxyamino]methylidene]-2-propan-2-ylguanidine.
What is the SMILES notation for (1E)-1-[amino-[3-[4-(trifluoromethylsulfonyl)phenoxy]propoxyamino]methylidene]-2-propan-2-ylguanidine?
The canonical SMILES for (1E)-1-[amino-[3-[4-(trifluoromethylsulfonyl)phenoxy]propoxyamino]methylidene]-2-propan-2-ylguanidine is CC(C)/N=C(N)/N=C(\N)NOCCCOc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (1E)-1-[amino-[3-[4-(trifluoromethylsulfonyl)phenoxy]propoxyamino]methylidene]-2-propan-2-ylguanidine?
The InChIKey is GZTUYSFAXGCDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5O4S/c1-10(2)21-13(19)22-14(20)23-27-9-3-8-26-11-4-6-12(7-5-11)28(24,25)15(16,17)18/h4-7,10H,3,8-9H2,1-2H3,(H5,19,20,21,22,23).
What are the key properties of (1E)-1-[amino-[3-[4-(trifluoromethylsulfonyl)phenoxy]propoxyamino]methylidene]-2-propan-2-ylguanidine?
(1E)-1-[amino-[3-[4-(trifluoromethylsulfonyl)phenoxy]propoxyamino]methylidene]-2-propan-2-ylguanidine has a molecular weight of 425.43 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[amino-[3-[4-(trifluoromethylsulfonyl)phenoxy]propoxyamino]methylidene]-2-propan-2-ylguanidine is sourced from PubChem (CID 10342349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).