[1-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]-3-(methylamino)propan-2-yl] nitrite

C15H20F2N4O2S — CID 166925866

IUPAC[1-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]-3-(methylamino)propan-2-yl] nitrite
SMILESCNCC(CNc1cc(F)c(N2CC3(CSC3)C2)c(F)c1)ON=O
InChIInChI=1S/C15H20F2N4O2S/c1-18-4-11(23-20-22)5-19-10-2-12(16)14(13(17)3-10)21-6-15(7-21)8-24-9-15/h2-3,11,18-19H,4-9H2,1H3
InChIKeyYRGGHRBJWQRGGK-UHFFFAOYSA-N
MW358.41 g/mol
LogP2.22
Rot. Bonds8

About [1-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]-3-(methylamino)propan-2-yl] nitrite

[1-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]-3-(methylamino)propan-2-yl] nitrite (PubChem CID 166925866) has the molecular formula C15H20F2N4O2S and a molecular weight of 358.41 g/mol. Its IUPAC name is [1-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]-3-(methylamino)propan-2-yl] nitrite.

Molecular Properties

Compound Name[1-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]-3-(methylamino)propan-2-yl] nitrite
PubChem CID166925866
Molecular FormulaC15H20F2N4O2S
Molecular Weight358.41 g/mol
Exact Mass358.13
IUPAC Name[1-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]-3-(methylamino)propan-2-yl] nitrite
SMILESCNCC(CNc1cc(F)c(N2CC3(CSC3)C2)c(F)c1)ON=O
InChIInChI=1S/C15H20F2N4O2S/c1-18-4-11(23-20-22)5-19-10-2-12(16)14(13(17)3-10)21-6-15(7-21)8-24-9-15/h2-3,11,18-19H,4-9H2,1H3
InChIKeyYRGGHRBJWQRGGK-UHFFFAOYSA-N
XLogP2.22
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 [1-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]-3-(methylamino)propan-2-yl] nitrite?
The IUPAC name of [1-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]-3-(methylamino)propan-2-yl] nitrite (CID 166925866) is [1-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]-3-(methylamino)propan-2-yl] nitrite.
What is the SMILES notation for [1-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]-3-(methylamino)propan-2-yl] nitrite?
The canonical SMILES for [1-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]-3-(methylamino)propan-2-yl] nitrite is CNCC(CNc1cc(F)c(N2CC3(CSC3)C2)c(F)c1)ON=O.
What is the InChIKey of [1-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]-3-(methylamino)propan-2-yl] nitrite?
The InChIKey is YRGGHRBJWQRGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N4O2S/c1-18-4-11(23-20-22)5-19-10-2-12(16)14(13(17)3-10)21-6-15(7-21)8-24-9-15/h2-3,11,18-19H,4-9H2,1H3.
What are the key properties of [1-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]-3-(methylamino)propan-2-yl] nitrite?
[1-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]-3-(methylamino)propan-2-yl] nitrite has a molecular weight of 358.41 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]-3-(methylamino)propan-2-yl] nitrite is sourced from PubChem (CID 166925866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).