1-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-[(4-fluorophenyl)methyl]urea

C18H20FN3O3S — CID 30375106

IUPAC1-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-[(4-fluorophenyl)methyl]urea
SMILESCc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H20FN3O3S/c1-13-3-8-16(22-9-2-10-26(22,24)25)11-17(13)21-18(23)20-12-14-4-6-15(19)7-5-14/h3-8,11H,2,9-10,12H2,1H3,(H2,20,21,23)
InChIKeyXSQXTFSECQHEKP-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.00
Rot. Bonds4

About 1-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-[(4-fluorophenyl)methyl]urea

1-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 30375106) has the molecular formula C18H20FN3O3S and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID30375106
Molecular FormulaC18H20FN3O3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name1-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-[(4-fluorophenyl)methyl]urea
SMILESCc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H20FN3O3S/c1-13-3-8-16(22-9-2-10-26(22,24)25)11-17(13)21-18(23)20-12-14-4-6-15(19)7-5-14/h3-8,11H,2,9-10,12H2,1H3,(H2,20,21,23)
InChIKeyXSQXTFSECQHEKP-UHFFFAOYSA-N
XLogP3.00
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-[(4-fluorophenyl)methyl]urea (CID 30375106) is 1-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-[(4-fluorophenyl)methyl]urea is Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 1-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is XSQXTFSECQHEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S/c1-13-3-8-16(22-9-2-10-26(22,24)25)11-17(13)21-18(23)20-12-14-4-6-15(19)7-5-14/h3-8,11H,2,9-10,12H2,1H3,(H2,20,21,23).
What are the key properties of 1-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-[(4-fluorophenyl)methyl]urea?
1-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 377.44 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 30375106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).