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

C19H22FN3O3S — CID 87035677

IUPAC3-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-1-[(2-methylphenyl)methyl]urea
SMILESCc1ccccc1CN(C)C(=O)Nc1cc(N2CCCS2(=O)=O)ccc1F
InChIInChI=1S/C19H22FN3O3S/c1-14-6-3-4-7-15(14)13-22(2)19(24)21-18-12-16(8-9-17(18)20)23-10-5-11-27(23,25)26/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,21,24)
InChIKeyLGUZLPDZPKYERL-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.34
Rot. Bonds4

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

3-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-1-[(2-methylphenyl)methyl]urea (PubChem CID 87035677) has the molecular formula C19H22FN3O3S and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-1-[(2-methylphenyl)methyl]urea.

Molecular Properties

Compound Name3-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-1-[(2-methylphenyl)methyl]urea
PubChem CID87035677
Molecular FormulaC19H22FN3O3S
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC Name3-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-1-[(2-methylphenyl)methyl]urea
SMILESCc1ccccc1CN(C)C(=O)Nc1cc(N2CCCS2(=O)=O)ccc1F
InChIInChI=1S/C19H22FN3O3S/c1-14-6-3-4-7-15(14)13-22(2)19(24)21-18-12-16(8-9-17(18)20)23-10-5-11-27(23,25)26/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,21,24)
InChIKeyLGUZLPDZPKYERL-UHFFFAOYSA-N
XLogP3.34
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-1-[(2-methylphenyl)methyl]urea?
The IUPAC name of 3-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-1-[(2-methylphenyl)methyl]urea (CID 87035677) is 3-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-1-[(2-methylphenyl)methyl]urea.
What is the SMILES notation for 3-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-1-[(2-methylphenyl)methyl]urea?
The canonical SMILES for 3-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-1-[(2-methylphenyl)methyl]urea is Cc1ccccc1CN(C)C(=O)Nc1cc(N2CCCS2(=O)=O)ccc1F.
What is the InChIKey of 3-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-1-[(2-methylphenyl)methyl]urea?
The InChIKey is LGUZLPDZPKYERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S/c1-14-6-3-4-7-15(14)13-22(2)19(24)21-18-12-16(8-9-17(18)20)23-10-5-11-27(23,25)26/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,21,24).
What are the key properties of 3-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-1-[(2-methylphenyl)methyl]urea?
3-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-1-[(2-methylphenyl)methyl]urea has a molecular weight of 391.47 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-1-[(2-methylphenyl)methyl]urea is sourced from PubChem (CID 87035677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).