1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-3-(oxan-4-yl)urea

C16H23N3O4S — CID 110623135

IUPAC1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-3-(oxan-4-yl)urea
SMILESCc1ccc(NC(=O)NC2CCOCC2)cc1N1CCCS1(=O)=O
InChIInChI=1S/C16H23N3O4S/c1-12-3-4-14(11-15(12)19-7-2-10-24(19,21)22)18-16(20)17-13-5-8-23-9-6-13/h3-4,11,13H,2,5-10H2,1H3,(H2,17,18,20)
InChIKeyDBZVFXICOZBJNV-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.84
Rot. Bonds3

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

1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-3-(oxan-4-yl)urea (PubChem CID 110623135) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-3-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-3-(oxan-4-yl)urea
PubChem CID110623135
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-3-(oxan-4-yl)urea
SMILESCc1ccc(NC(=O)NC2CCOCC2)cc1N1CCCS1(=O)=O
InChIInChI=1S/C16H23N3O4S/c1-12-3-4-14(11-15(12)19-7-2-10-24(19,21)22)18-16(20)17-13-5-8-23-9-6-13/h3-4,11,13H,2,5-10H2,1H3,(H2,17,18,20)
InChIKeyDBZVFXICOZBJNV-UHFFFAOYSA-N
XLogP1.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-(oxan-4-yl)urea
CID 110623074
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-2-(oxan-2-yl)acetamide
CID 110623141
2-(cyclopropylmethylamino)-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]acetamide
CID 119798756
1-cyclohexyl-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]urea
CID 112505703
4-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]carbamoylamino]-4-methylpentanoic acid
CID 122085450
ethyl 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylanilino]-2-oxoacetate
CID 112505824
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]thiophene-2-carboxamide
CID 71683874
2-amino-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-2-methylpentanamide
CID 119798780
4-amino-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]pentanamide
CID 120563198
(6S)-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97070923
4-chloro-N-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]benzamide
CID 112505577
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119798751

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-3-(oxan-4-yl)urea?
The IUPAC name of 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-3-(oxan-4-yl)urea (CID 110623135) is 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-3-(oxan-4-yl)urea.
What is the SMILES notation for 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-3-(oxan-4-yl)urea?
The canonical SMILES for 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-3-(oxan-4-yl)urea is Cc1ccc(NC(=O)NC2CCOCC2)cc1N1CCCS1(=O)=O.
What is the InChIKey of 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-3-(oxan-4-yl)urea?
The InChIKey is DBZVFXICOZBJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-12-3-4-14(11-15(12)19-7-2-10-24(19,21)22)18-16(20)17-13-5-8-23-9-6-13/h3-4,11,13H,2,5-10H2,1H3,(H2,17,18,20).
What are the key properties of 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-3-(oxan-4-yl)urea?
1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-3-(oxan-4-yl)urea has a molecular weight of 353.44 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-3-(oxan-4-yl)urea is sourced from PubChem (CID 110623135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).