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

C14H15N3O3S — CID 47032833

IUPAC1-(1,1-dioxothiolan-3-yl)-3-quinolin-8-ylurea
SMILESO=C(Nc1cccc2cccnc12)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H15N3O3S/c18-14(16-11-6-8-21(19,20)9-11)17-12-5-1-3-10-4-2-7-15-13(10)12/h1-5,7,11H,6,8-9H2,(H2,16,17,18)
InChIKeyQJSBCTCKOJYDHB-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.54
Rot. Bonds2

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

1-(1,1-dioxothiolan-3-yl)-3-quinolin-8-ylurea (PubChem CID 47032833) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-quinolin-8-ylurea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-quinolin-8-ylurea
PubChem CID47032833
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-quinolin-8-ylurea
SMILESO=C(Nc1cccc2cccnc12)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H15N3O3S/c18-14(16-11-6-8-21(19,20)9-11)17-12-5-1-3-10-4-2-7-15-13(10)12/h1-5,7,11H,6,8-9H2,(H2,16,17,18)
InChIKeyQJSBCTCKOJYDHB-UHFFFAOYSA-N
XLogP1.54
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-(1,1-dioxothiolan-3-yl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108978009
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-quinolin-8-ylurea
CID 108989443
1-(oxolan-3-yl)-3-quinolin-8-ylurea
CID 115759047
1-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)urea
CID 102566980
1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 110706193
1-(2-chlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 7256191
1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 124606142
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid
CID 61182882
4-N-(1,1-dioxothiolan-3-yl)-2-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112895930
4-N-(1,1-dioxothiolan-3-yl)-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 112862028
N-(1,1-dioxothiolan-3-yl)benzo[f]quinoline-5-carboxamide
CID 71895819
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-quinolin-8-ylpropanamide
CID 113121709

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-quinolin-8-ylurea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-quinolin-8-ylurea (CID 47032833) is 1-(1,1-dioxothiolan-3-yl)-3-quinolin-8-ylurea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-quinolin-8-ylurea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-quinolin-8-ylurea is O=C(Nc1cccc2cccnc12)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-quinolin-8-ylurea?
The InChIKey is QJSBCTCKOJYDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c18-14(16-11-6-8-21(19,20)9-11)17-12-5-1-3-10-4-2-7-15-13(10)12/h1-5,7,11H,6,8-9H2,(H2,16,17,18).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-quinolin-8-ylurea?
1-(1,1-dioxothiolan-3-yl)-3-quinolin-8-ylurea has a molecular weight of 305.36 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-quinolin-8-ylurea is sourced from PubChem (CID 47032833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).