1-[3-(2,6-dimethylphenoxy)propyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea

C17H23N3O4S — CID 108881837

IUPAC1-[3-(2,6-dimethylphenoxy)propyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
SMILESCc1cccc(C)c1OCCCNC(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C17H23N3O4S/c1-12-5-3-6-13(2)15(12)24-10-4-7-18-16(22)19-8-9-20-14(21)11-25-17(20)23/h3,5-6H,4,7-11H2,1-2H3,(H2,18,19,22)
InChIKeySQLQUZUNJDENHJ-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.07
Rot. Bonds8

About 1-[3-(2,6-dimethylphenoxy)propyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea

1-[3-(2,6-dimethylphenoxy)propyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea (PubChem CID 108881837) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylphenoxy)propyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[3-(2,6-dimethylphenoxy)propyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
PubChem CID108881837
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name1-[3-(2,6-dimethylphenoxy)propyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
SMILESCc1cccc(C)c1OCCCNC(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C17H23N3O4S/c1-12-5-3-6-13(2)15(12)24-10-4-7-18-16(22)19-8-9-20-14(21)11-25-17(20)23/h3,5-6H,4,7-11H2,1-2H3,(H2,18,19,22)
InChIKeySQLQUZUNJDENHJ-UHFFFAOYSA-N
XLogP2.07
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.07
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-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(2-methylphenyl)urea
CID 108894217
1-[(4-chlorophenoxy)methyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
CID 108885364
1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-methylpropyl)urea
CID 108881582
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(2-methoxyethyl)urea
CID 47216835
ethyl N-[2-[3-(2,6-dimethylphenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108881896
1-[3-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropyl)urea
CID 108881887
3-(2,6-dimethylphenoxy)propylurea
CID 119091227
1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea
CID 108905609
1-[3-(2,6-dimethylphenoxy)propyl]-3-[2-(3-hydroxyphenyl)ethyl]urea
CID 86883297
1-[3-(2,6-dimethylphenoxy)propyl]-3-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]urea
CID 86904635
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881829
2-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 63679671

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylphenoxy)propyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea?
The IUPAC name of 1-[3-(2,6-dimethylphenoxy)propyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea (CID 108881837) is 1-[3-(2,6-dimethylphenoxy)propyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea.
What is the SMILES notation for 1-[3-(2,6-dimethylphenoxy)propyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea?
The canonical SMILES for 1-[3-(2,6-dimethylphenoxy)propyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea is Cc1cccc(C)c1OCCCNC(=O)NCCN1C(=O)CSC1=O.
What is the InChIKey of 1-[3-(2,6-dimethylphenoxy)propyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea?
The InChIKey is SQLQUZUNJDENHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-12-5-3-6-13(2)15(12)24-10-4-7-18-16(22)19-8-9-20-14(21)11-25-17(20)23/h3,5-6H,4,7-11H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-[3-(2,6-dimethylphenoxy)propyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea?
1-[3-(2,6-dimethylphenoxy)propyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea has a molecular weight of 365.46 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylphenoxy)propyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea is sourced from PubChem (CID 108881837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).