1-(3,4-difluorophenyl)-1-[3-(2-hydroxy-9-methyl-2-oxo-1,3-dioxa-9-aza-2λ5-phosphaspiro[3.5]nonane-6-carbonyl)phenyl]thiourea

C20H20F2N3O5PS — CID 140504556

IUPAC1-(3,4-difluorophenyl)-1-[3-(2-hydroxy-9-methyl-2-oxo-1,3-dioxa-9-aza-2λ5-phosphaspiro[3.5]nonane-6-carbonyl)phenyl]thiourea
SMILESCN1CCC(C(=O)c2cccc(N(C(N)=S)c3ccc(F)c(F)c3)c2)CC12OP(=O)(O)O2
InChIInChI=1S/C20H20F2N3O5PS/c1-24-8-7-13(11-20(24)29-31(27,28)30-20)18(26)12-3-2-4-14(9-12)25(19(23)32)15-5-6-16(21)17(22)10-15/h2-6,9-10,13H,7-8,11H2,1H3,(H2,23,32)(H,27,28)
InChIKeyQYAQGHYIRNEDFX-UHFFFAOYSA-N
MW483.43 g/mol
LogP3.67
Rot. Bonds4

About 1-(3,4-difluorophenyl)-1-[3-(2-hydroxy-9-methyl-2-oxo-1,3-dioxa-9-aza-2λ5-phosphaspiro[3.5]nonane-6-carbonyl)phenyl]thiourea

1-(3,4-difluorophenyl)-1-[3-(2-hydroxy-9-methyl-2-oxo-1,3-dioxa-9-aza-2λ5-phosphaspiro[3.5]nonane-6-carbonyl)phenyl]thiourea (PubChem CID 140504556) has the molecular formula C20H20F2N3O5PS and a molecular weight of 483.43 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-1-[3-(2-hydroxy-9-methyl-2-oxo-1,3-dioxa-9-aza-2λ5-phosphaspiro[3.5]nonane-6-carbonyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-1-[3-(2-hydroxy-9-methyl-2-oxo-1,3-dioxa-9-aza-2λ5-phosphaspiro[3.5]nonane-6-carbonyl)phenyl]thiourea
PubChem CID140504556
Molecular FormulaC20H20F2N3O5PS
Molecular Weight483.43 g/mol
Exact Mass483.08
IUPAC Name1-(3,4-difluorophenyl)-1-[3-(2-hydroxy-9-methyl-2-oxo-1,3-dioxa-9-aza-2λ5-phosphaspiro[3.5]nonane-6-carbonyl)phenyl]thiourea
SMILESCN1CCC(C(=O)c2cccc(N(C(N)=S)c3ccc(F)c(F)c3)c2)CC12OP(=O)(O)O2
InChIInChI=1S/C20H20F2N3O5PS/c1-24-8-7-13(11-20(24)29-31(27,28)30-20)18(26)12-3-2-4-14(9-12)25(19(23)32)15-5-6-16(21)17(22)10-15/h2-6,9-10,13H,7-8,11H2,1H3,(H2,23,32)(H,27,28)
InChIKeyQYAQGHYIRNEDFX-UHFFFAOYSA-N
XLogP3.67
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(3,4,5-trifluorophenyl)thiourea
CID 87796707
1-(4-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
CID 57121630
1-(3-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
CID 57083305
1-(4-cyanophenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
CID 57019930
1-[3-(1-ethylpiperidine-4-carbonyl)phenyl]-1-(2,4,5-trifluorophenyl)thiourea
CID 23499312
1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(2-nitrophenyl)thiourea
CID 57256893
1-(furan-2-yl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]urea
CID 57003048
N-[3-(10-methyl-2,3-dioxo-1,4-dioxa-10-azaspiro[4.5]decane-7-carbonyl)phenyl]benzamide
CID 141026049
(3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 105098223
(3,4-difluorophenyl)-[4-(methylamino)cyclohexyl]methanone
CID 116917605
1-(aminomethyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-phenylthiourea
CID 174366758
(3-aminophenyl)-(1-methylpyrrolidin-3-yl)methanone
CID 75412242

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-1-[3-(2-hydroxy-9-methyl-2-oxo-1,3-dioxa-9-aza-2λ5-phosphaspiro[3.5]nonane-6-carbonyl)phenyl]thiourea?
The IUPAC name of 1-(3,4-difluorophenyl)-1-[3-(2-hydroxy-9-methyl-2-oxo-1,3-dioxa-9-aza-2λ5-phosphaspiro[3.5]nonane-6-carbonyl)phenyl]thiourea (CID 140504556) is 1-(3,4-difluorophenyl)-1-[3-(2-hydroxy-9-methyl-2-oxo-1,3-dioxa-9-aza-2λ5-phosphaspiro[3.5]nonane-6-carbonyl)phenyl]thiourea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-1-[3-(2-hydroxy-9-methyl-2-oxo-1,3-dioxa-9-aza-2λ5-phosphaspiro[3.5]nonane-6-carbonyl)phenyl]thiourea?
The canonical SMILES for 1-(3,4-difluorophenyl)-1-[3-(2-hydroxy-9-methyl-2-oxo-1,3-dioxa-9-aza-2λ5-phosphaspiro[3.5]nonane-6-carbonyl)phenyl]thiourea is CN1CCC(C(=O)c2cccc(N(C(N)=S)c3ccc(F)c(F)c3)c2)CC12OP(=O)(O)O2.
What is the InChIKey of 1-(3,4-difluorophenyl)-1-[3-(2-hydroxy-9-methyl-2-oxo-1,3-dioxa-9-aza-2λ5-phosphaspiro[3.5]nonane-6-carbonyl)phenyl]thiourea?
The InChIKey is QYAQGHYIRNEDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N3O5PS/c1-24-8-7-13(11-20(24)29-31(27,28)30-20)18(26)12-3-2-4-14(9-12)25(19(23)32)15-5-6-16(21)17(22)10-15/h2-6,9-10,13H,7-8,11H2,1H3,(H2,23,32)(H,27,28).
What are the key properties of 1-(3,4-difluorophenyl)-1-[3-(2-hydroxy-9-methyl-2-oxo-1,3-dioxa-9-aza-2λ5-phosphaspiro[3.5]nonane-6-carbonyl)phenyl]thiourea?
1-(3,4-difluorophenyl)-1-[3-(2-hydroxy-9-methyl-2-oxo-1,3-dioxa-9-aza-2λ5-phosphaspiro[3.5]nonane-6-carbonyl)phenyl]thiourea has a molecular weight of 483.43 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-1-[3-(2-hydroxy-9-methyl-2-oxo-1,3-dioxa-9-aza-2λ5-phosphaspiro[3.5]nonane-6-carbonyl)phenyl]thiourea is sourced from PubChem (CID 140504556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).