1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea

C20H19F2N3O3S — CID 56566421

IUPAC1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea
SMILESCC(c1ccc(F)c(F)c1)N(C)C(=O)Nc1ccc(CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C20H19F2N3O3S/c1-12(14-5-8-16(21)17(22)9-14)24(2)19(27)23-15-6-3-13(4-7-15)10-25-18(26)11-29-20(25)28/h3-9,12H,10-11H2,1-2H3,(H,23,27)
InChIKeyQPHFIYIKLJSVRZ-UHFFFAOYSA-N
MW419.45 g/mol
LogP4.39
Rot. Bonds5

About 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea

1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea (PubChem CID 56566421) has the molecular formula C20H19F2N3O3S and a molecular weight of 419.45 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea
PubChem CID56566421
Molecular FormulaC20H19F2N3O3S
Molecular Weight419.45 g/mol
Exact Mass419.11
IUPAC Name1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea
SMILESCC(c1ccc(F)c(F)c1)N(C)C(=O)Nc1ccc(CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C20H19F2N3O3S/c1-12(14-5-8-16(21)17(22)9-14)24(2)19(27)23-15-6-3-13(4-7-15)10-25-18(26)11-29-20(25)28/h3-9,12H,10-11H2,1-2H3,(H,23,27)
InChIKeyQPHFIYIKLJSVRZ-UHFFFAOYSA-N
XLogP4.39
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea
CID 56566385
1-[1-(3,4-dichlorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea
CID 56566577
3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
CID 56566423
1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea
CID 56566227
7-amino-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]heptanamide
CID 119762276
1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea
CID 56566514
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide
CID 31401224
1-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122078680
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea
CID 56566681
N-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-methylcarbamoyl]amino]phenyl]-3-methylbutanamide
CID 51945831
N-[3-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 31160209
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[4-(difluoromethoxy)phenyl]-1-methylurea
CID 51944888

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea?
The IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea (CID 56566421) is 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea is CC(c1ccc(F)c(F)c1)N(C)C(=O)Nc1ccc(CN2C(=O)CSC2=O)cc1.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea?
The InChIKey is QPHFIYIKLJSVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3S/c1-12(14-5-8-16(21)17(22)9-14)24(2)19(27)23-15-6-3-13(4-7-15)10-25-18(26)11-29-20(25)28/h3-9,12H,10-11H2,1-2H3,(H,23,27).
What are the key properties of 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea?
1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea has a molecular weight of 419.45 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea is sourced from PubChem (CID 56566421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).