1-(4-butoxyphenyl)-3-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea

C20H24ClN3O4S — CID 30375397

IUPAC1-(4-butoxyphenyl)-3-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea
SMILESCCCCOc1ccc(NC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)cc1
InChIInChI=1S/C20H24ClN3O4S/c1-2-3-12-28-17-8-5-15(6-9-17)22-20(25)23-16-7-10-18(21)19(14-16)24-11-4-13-29(24,26)27/h5-10,14H,2-4,11-13H2,1H3,(H2,22,23,25)
InChIKeyYQIOWDAMWPLWGU-UHFFFAOYSA-N
MW437.95 g/mol
LogP4.70
Rot. Bonds7

About 1-(4-butoxyphenyl)-3-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea

1-(4-butoxyphenyl)-3-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea (PubChem CID 30375397) has the molecular formula C20H24ClN3O4S and a molecular weight of 437.95 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-3-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea
PubChem CID30375397
Molecular FormulaC20H24ClN3O4S
Molecular Weight437.95 g/mol
Exact Mass437.12
IUPAC Name1-(4-butoxyphenyl)-3-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea
SMILESCCCCOc1ccc(NC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)cc1
InChIInChI=1S/C20H24ClN3O4S/c1-2-3-12-28-17-8-5-15(6-9-17)22-20(25)23-16-7-10-18(21)19(14-16)24-11-4-13-29(24,26)27/h5-10,14H,2-4,11-13H2,1H3,(H2,22,23,25)
InChIKeyYQIOWDAMWPLWGU-UHFFFAOYSA-N
XLogP4.70
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4-ethoxyphenyl)acetamide
CID 7483313
4-butoxy-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]benzamide
CID 7483166
N-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110621311
1-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 100674947
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide
CID 110295560
N-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-methoxybenzenesulfonamide
CID 7483109
N-[3-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4-methoxyphenyl)acetamide
CID 112505660
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-propylbenzamide
CID 7686148
N-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-nitrobenzamide
CID 7495701
1-(4-butoxyphenyl)-3-methylurea
CID 127511148
1-(4-butoxyphenyl)-3-(1-ethyl-2-oxo-3H-indol-5-yl)urea
CID 30375820
2-chloro-N-(3-chloro-5-ethoxyphenyl)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 146668604

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea?
The IUPAC name of 1-(4-butoxyphenyl)-3-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea (CID 30375397) is 1-(4-butoxyphenyl)-3-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea.
What is the SMILES notation for 1-(4-butoxyphenyl)-3-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea?
The canonical SMILES for 1-(4-butoxyphenyl)-3-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea is CCCCOc1ccc(NC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-3-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea?
The InChIKey is YQIOWDAMWPLWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O4S/c1-2-3-12-28-17-8-5-15(6-9-17)22-20(25)23-16-7-10-18(21)19(14-16)24-11-4-13-29(24,26)27/h5-10,14H,2-4,11-13H2,1H3,(H2,22,23,25).
What are the key properties of 1-(4-butoxyphenyl)-3-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea?
1-(4-butoxyphenyl)-3-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea has a molecular weight of 437.95 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-3-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea is sourced from PubChem (CID 30375397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).