1-(1,1-dioxothiolan-3-yl)-1-methyl-3-quinolin-8-ylurea

C15H17N3O3S — CID 108989443

IUPAC1-(1,1-dioxothiolan-3-yl)-1-methyl-3-quinolin-8-ylurea
SMILESCN(C(=O)Nc1cccc2cccnc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H17N3O3S/c1-18(12-7-9-22(20,21)10-12)15(19)17-13-6-2-4-11-5-3-8-16-14(11)13/h2-6,8,12H,7,9-10H2,1H3,(H,17,19)
InChIKeyBSQTWLRYDALYBU-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.89
Rot. Bonds2

About 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-quinolin-8-ylurea

1-(1,1-dioxothiolan-3-yl)-1-methyl-3-quinolin-8-ylurea (PubChem CID 108989443) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-quinolin-8-ylurea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-quinolin-8-ylurea
PubChem CID108989443
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-quinolin-8-ylurea
SMILESCN(C(=O)Nc1cccc2cccnc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H17N3O3S/c1-18(12-7-9-22(20,21)10-12)15(19)17-13-6-2-4-11-5-3-8-16-14(11)13/h2-6,8,12H,7,9-10H2,1H3,(H,17,19)
InChIKeyBSQTWLRYDALYBU-UHFFFAOYSA-N
XLogP1.89
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-quinolin-8-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-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108978101
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-quinolin-8-ylpyrazine-2-carboxamide
CID 109285441
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-quinolin-8-ylpropanamide
CID 113121709
1-(1,1-dioxothiolan-3-yl)-3-quinolin-8-ylurea
CID 47032833
1-[(2S,4S)-1-ethyl-2-methylpiperidin-4-yl]-1-methyl-3-quinolin-8-ylurea
CID 95784277
N-(2-chloro-3-pyridinyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108520426
(3S)-N-methyl-1,1-dioxo-N-(quinolin-8-ylmethyl)thiolan-3-amine
CID 51598744
3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112955289
1-N-(1,1-dioxothiolan-3-yl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108978009
3-(2,4-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108063
N-[4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]phenyl]acetamide
CID 108989427
3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108989449

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-quinolin-8-ylurea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-quinolin-8-ylurea (CID 108989443) is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-quinolin-8-ylurea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-quinolin-8-ylurea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-quinolin-8-ylurea is CN(C(=O)Nc1cccc2cccnc12)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-quinolin-8-ylurea?
The InChIKey is BSQTWLRYDALYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-18(12-7-9-22(20,21)10-12)15(19)17-13-6-2-4-11-5-3-8-16-14(11)13/h2-6,8,12H,7,9-10H2,1H3,(H,17,19).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-quinolin-8-ylurea?
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-quinolin-8-ylurea has a molecular weight of 319.39 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-quinolin-8-ylurea is sourced from PubChem (CID 108989443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).