1-benzyl-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]thiourea

C24H28FN3O3S — CID 5052674

IUPAC1-benzyl-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]thiourea
SMILESO=C(CNC(=S)N(Cc1ccccc1)Cc1ccccc1F)N1CCC2(CC1)OCCO2
InChIInChI=1S/C24H28FN3O3S/c25-21-9-5-4-8-20(21)18-28(17-19-6-2-1-3-7-19)23(32)26-16-22(29)27-12-10-24(11-13-27)30-14-15-31-24/h1-9H,10-18H2,(H,26,32)
InChIKeyPBMYPKJEJKZQNH-UHFFFAOYSA-N
MW457.57 g/mol
LogP3.07
Rot. Bonds6

About 1-benzyl-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]thiourea

1-benzyl-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]thiourea (PubChem CID 5052674) has the molecular formula C24H28FN3O3S and a molecular weight of 457.57 g/mol. Its IUPAC name is 1-benzyl-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]thiourea
PubChem CID5052674
Molecular FormulaC24H28FN3O3S
Molecular Weight457.57 g/mol
Exact Mass457.18
IUPAC Name1-benzyl-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]thiourea
SMILESO=C(CNC(=S)N(Cc1ccccc1)Cc1ccccc1F)N1CCC2(CC1)OCCO2
InChIInChI=1S/C24H28FN3O3S/c25-21-9-5-4-8-20(21)18-28(17-19-6-2-1-3-7-19)23(32)26-16-22(29)27-12-10-24(11-13-27)30-14-15-31-24/h1-9H,10-18H2,(H,26,32)
InChIKeyPBMYPKJEJKZQNH-UHFFFAOYSA-N
XLogP3.07
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-benzyl-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]thiourea (CID 5052674) is 1-benzyl-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-benzyl-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]thiourea is O=C(CNC(=S)N(Cc1ccccc1)Cc1ccccc1F)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1-benzyl-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]thiourea?
The InChIKey is PBMYPKJEJKZQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3S/c25-21-9-5-4-8-20(21)18-28(17-19-6-2-1-3-7-19)23(32)26-16-22(29)27-12-10-24(11-13-27)30-14-15-31-24/h1-9H,10-18H2,(H,26,32).
What are the key properties of 1-benzyl-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]thiourea?
1-benzyl-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]thiourea has a molecular weight of 457.57 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 5052674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).