N-(2,4-difluorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide

C14H16F2N2O2S — CID 969929

IUPACN-(2,4-difluorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
SMILESFc1ccc(NC(=S)N2CCC3(CC2)OCCO3)c(F)c1
InChIInChI=1S/C14H16F2N2O2S/c15-10-1-2-12(11(16)9-10)17-13(21)18-5-3-14(4-6-18)19-7-8-20-14/h1-2,9H,3-8H2,(H,17,21)
InChIKeyRHMRAMKGJQITQF-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.50
Rot. Bonds1

About N-(2,4-difluorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide

N-(2,4-difluorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide (PubChem CID 969929) has the molecular formula C14H16F2N2O2S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
PubChem CID969929
Molecular FormulaC14H16F2N2O2S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-(2,4-difluorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
SMILESFc1ccc(NC(=S)N2CCC3(CC2)OCCO3)c(F)c1
InChIInChI=1S/C14H16F2N2O2S/c15-10-1-2-12(11(16)9-10)17-13(21)18-5-3-14(4-6-18)19-7-8-20-14/h1-2,9H,3-8H2,(H,17,21)
InChIKeyRHMRAMKGJQITQF-UHFFFAOYSA-N
XLogP2.50
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of N-(2,4-difluorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide (CID 969929) is N-(2,4-difluorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for N-(2,4-difluorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide is Fc1ccc(NC(=S)N2CCC3(CC2)OCCO3)c(F)c1.
What is the InChIKey of N-(2,4-difluorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide?
The InChIKey is RHMRAMKGJQITQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O2S/c15-10-1-2-12(11(16)9-10)17-13(21)18-5-3-14(4-6-18)19-7-8-20-14/h1-2,9H,3-8H2,(H,17,21).
What are the key properties of N-(2,4-difluorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide?
N-(2,4-difluorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide has a molecular weight of 314.36 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 969929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).