1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea

C20H20FN3O3S2 — CID 56566514

IUPAC1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea
SMILESO=C(NCCCSc1ccc(F)cc1)Nc1ccc(CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C20H20FN3O3S2/c21-15-4-8-17(9-5-15)28-11-1-10-22-19(26)23-16-6-2-14(3-7-16)12-24-18(25)13-29-20(24)27/h2-9H,1,10-13H2,(H2,22,23,26)
InChIKeySMPJRUAQPGNVRK-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.32
Rot. Bonds8

About 1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea

1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea (PubChem CID 56566514) has the molecular formula C20H20FN3O3S2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea.

Molecular Properties

Compound Name1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea
PubChem CID56566514
Molecular FormulaC20H20FN3O3S2
Molecular Weight433.53 g/mol
Exact Mass433.09
IUPAC Name1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea
SMILESO=C(NCCCSc1ccc(F)cc1)Nc1ccc(CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C20H20FN3O3S2/c21-15-4-8-17(9-5-15)28-11-1-10-22-19(26)23-16-6-2-14(3-7-16)12-24-18(25)13-29-20(24)27/h2-9H,1,10-13H2,(H2,22,23,26)
InChIKeySMPJRUAQPGNVRK-UHFFFAOYSA-N
XLogP4.32
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]urea
CID 60614368
1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
CID 56566392
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea
CID 56566681
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(4-fluorophenyl)oxamide
CID 108512666
1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea
CID 56566267
7-amino-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]heptanamide
CID 119762276
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-methyl-3-nitrophenyl)urea
CID 52590808
1-(4-tert-butylphenyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
CID 108884898
1-(4-fluorophenyl)-3-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea
CID 40923279
1-[(4-chlorophenyl)methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea
CID 56566385
N-[3-(4-fluorophenyl)sulfanylpropyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55821516
(2S)-2-amino-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119311145

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea?
The IUPAC name of 1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea (CID 56566514) is 1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea.
What is the SMILES notation for 1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea?
The canonical SMILES for 1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea is O=C(NCCCSc1ccc(F)cc1)Nc1ccc(CN2C(=O)CSC2=O)cc1.
What is the InChIKey of 1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea?
The InChIKey is SMPJRUAQPGNVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S2/c21-15-4-8-17(9-5-15)28-11-1-10-22-19(26)23-16-6-2-14(3-7-16)12-24-18(25)13-29-20(24)27/h2-9H,1,10-13H2,(H2,22,23,26).
What are the key properties of 1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea?
1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea has a molecular weight of 433.53 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea is sourced from PubChem (CID 56566514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).