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

C19H18ClN3O3S — CID 56566385

IUPAC1-[(4-chlorophenyl)methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea
SMILESCN(Cc1ccc(Cl)cc1)C(=O)Nc1ccc(CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C19H18ClN3O3S/c1-22(10-13-2-6-15(20)7-3-13)18(25)21-16-8-4-14(5-9-16)11-23-17(24)12-27-19(23)26/h2-9H,10-12H2,1H3,(H,21,25)
InChIKeyNQDOJCYORSJETP-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.20
Rot. Bonds5

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

1-[(4-chlorophenyl)methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea (PubChem CID 56566385) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea
PubChem CID56566385
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea
SMILESCN(Cc1ccc(Cl)cc1)C(=O)Nc1ccc(CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C19H18ClN3O3S/c1-22(10-13-2-6-15(20)7-3-13)18(25)21-16-8-4-14(5-9-16)11-23-17(24)12-27-19(23)26/h2-9H,10-12H2,1H3,(H,21,25)
InChIKeyNQDOJCYORSJETP-UHFFFAOYSA-N
XLogP4.20
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea (CID 56566385) is 1-[(4-chlorophenyl)methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea is CN(Cc1ccc(Cl)cc1)C(=O)Nc1ccc(CN2C(=O)CSC2=O)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea?
The InChIKey is NQDOJCYORSJETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-22(10-13-2-6-15(20)7-3-13)18(25)21-16-8-4-14(5-9-16)11-23-17(24)12-27-19(23)26/h2-9H,10-12H2,1H3,(H,21,25).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea?
1-[(4-chlorophenyl)methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea has a molecular weight of 403.89 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea is sourced from PubChem (CID 56566385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).