1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-quinolin-3-ylurea

C15H17N3O3S — CID 95126841

IUPAC1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-quinolin-3-ylurea
SMILESO=C(NC[C@H]1CCS(=O)(=O)C1)Nc1cnc2ccccc2c1
InChIInChI=1S/C15H17N3O3S/c19-15(17-8-11-5-6-22(20,21)10-11)18-13-7-12-3-1-2-4-14(12)16-9-13/h1-4,7,9,11H,5-6,8,10H2,(H2,17,18,19)/t11-/m1/s1
InChIKeyYJWBJOOBTJJMSA-LLVKDONJSA-N
MW319.39 g/mol
LogP1.79
Rot. Bonds3

About 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-quinolin-3-ylurea

1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-quinolin-3-ylurea (PubChem CID 95126841) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-quinolin-3-ylurea.

Molecular Properties

Compound Name1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-quinolin-3-ylurea
PubChem CID95126841
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-quinolin-3-ylurea
SMILESO=C(NC[C@H]1CCS(=O)(=O)C1)Nc1cnc2ccccc2c1
InChIInChI=1S/C15H17N3O3S/c19-15(17-8-11-5-6-22(20,21)10-11)18-13-7-12-3-1-2-4-14(12)16-9-13/h1-4,7,9,11H,5-6,8,10H2,(H2,17,18,19)/t11-/m1/s1
InChIKeyYJWBJOOBTJJMSA-LLVKDONJSA-N
XLogP1.79
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-quinolin-3-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea
CID 102566899
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea
CID 47220631
1-(oxolan-2-ylmethyl)-3-quinolin-3-ylurea
CID 175700632
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(6-pyrazol-1-yl-3-pyridinyl)urea
CID 94179429
1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47194881
1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 43827844
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(1H-pyrazol-4-yl)urea
CID 95129992
1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62132159
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(1H-imidazol-5-yl)phenyl]urea
CID 74240313
1-[3-[(5-cyano-2-pyridinyl)oxy]phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 119032827
1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62131297
[2-(1,1-dioxothiolan-3-yl)-1-quinolin-3-ylethyl]hydrazine
CID 105286909

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-quinolin-3-ylurea?
The IUPAC name of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-quinolin-3-ylurea (CID 95126841) is 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-quinolin-3-ylurea.
What is the SMILES notation for 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-quinolin-3-ylurea?
The canonical SMILES for 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-quinolin-3-ylurea is O=C(NC[C@H]1CCS(=O)(=O)C1)Nc1cnc2ccccc2c1.
What is the InChIKey of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-quinolin-3-ylurea?
The InChIKey is YJWBJOOBTJJMSA-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17N3O3S/c19-15(17-8-11-5-6-22(20,21)10-11)18-13-7-12-3-1-2-4-14(12)16-9-13/h1-4,7,9,11H,5-6,8,10H2,(H2,17,18,19)/t11-/m1/s1.
What are the key properties of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-quinolin-3-ylurea?
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-quinolin-3-ylurea has a molecular weight of 319.39 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-quinolin-3-ylurea is sourced from PubChem (CID 95126841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).