1-[3-(dimethylamino)propyl]-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]urea

C24H29F3N6O3S — CID 68914518

IUPAC1-[3-(dimethylamino)propyl]-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]urea
SMILESCN(C)CCCNC(=O)Nc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
InChIInChI=1S/C24H29F3N6O3S/c1-23(2)20(34)33(17-6-8-18(9-7-17)37-24(25,26)27)22(36)32(23)15-16-10-12-28-19(14-16)30-21(35)29-11-5-13-31(3)4/h6-10,12,14H,5,11,13,15H2,1-4H3,(H2,28,29,30,35)
InChIKeyGDSXQEMDEPFVIA-UHFFFAOYSA-N
MW538.60 g/mol
LogP4.51
Rot. Bonds9

About 1-[3-(dimethylamino)propyl]-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]urea

1-[3-(dimethylamino)propyl]-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]urea (PubChem CID 68914518) has the molecular formula C24H29F3N6O3S and a molecular weight of 538.60 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]urea
PubChem CID68914518
Molecular FormulaC24H29F3N6O3S
Molecular Weight538.60 g/mol
Exact Mass538.20
IUPAC Name1-[3-(dimethylamino)propyl]-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]urea
SMILESCN(C)CCCNC(=O)Nc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
InChIInChI=1S/C24H29F3N6O3S/c1-23(2)20(34)33(17-6-8-18(9-7-17)37-24(25,26)27)22(36)32(23)15-16-10-12-28-19(14-16)30-21(35)29-11-5-13-31(3)4/h6-10,12,14H,5,11,13,15H2,1-4H3,(H2,28,29,30,35)
InChIKeyGDSXQEMDEPFVIA-UHFFFAOYSA-N
XLogP4.51
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]urea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]urea (CID 68914518) is 1-[3-(dimethylamino)propyl]-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]urea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]urea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]urea is CN(C)CCCNC(=O)Nc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]urea?
The InChIKey is GDSXQEMDEPFVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O3S/c1-23(2)20(34)33(17-6-8-18(9-7-17)37-24(25,26)27)22(36)32(23)15-16-10-12-28-19(14-16)30-21(35)29-11-5-13-31(3)4/h6-10,12,14H,5,11,13,15H2,1-4H3,(H2,28,29,30,35).
What are the key properties of 1-[3-(dimethylamino)propyl]-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]urea?
1-[3-(dimethylamino)propyl]-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]urea has a molecular weight of 538.60 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]urea is sourced from PubChem (CID 68914518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).