1-[(1,1-dioxothiolan-3-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea

C12H17N3O4S — CID 47220631

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea
SMILESCOc1ccc(NC(=O)NCC2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C12H17N3O4S/c1-19-11-3-2-10(7-13-11)15-12(16)14-6-9-4-5-20(17,18)8-9/h2-3,7,9H,4-6,8H2,1H3,(H2,14,15,16)
InChIKeyJGFGQJRFYOOLDO-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.65
Rot. Bonds4

About 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea

1-[(1,1-dioxothiolan-3-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea (PubChem CID 47220631) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea
PubChem CID47220631
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea
SMILESCOc1ccc(NC(=O)NCC2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C12H17N3O4S/c1-19-11-3-2-10(7-13-11)15-12(16)14-6-9-4-5-20(17,18)8-9/h2-3,7,9H,4-6,8H2,1H3,(H2,14,15,16)
InChIKeyJGFGQJRFYOOLDO-UHFFFAOYSA-N
XLogP0.65
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-methoxy-3-pyridinyl)urea
CID 94173421
1-(1,1-dioxothiolan-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine
CID 114936682
1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 43827844
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(6-pyrazol-1-yl-3-pyridinyl)urea
CID 94179429
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(1H-pyrazol-4-yl)urea
CID 95129992
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-quinolin-3-ylurea
CID 95126841
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea
CID 102566899
1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62131297
5-[[(3S)-1,1-dioxothiolan-3-yl]methylcarbamoylamino]-2-methoxy-N-methylbenzamide
CID 97436715
1-[3-[(5-cyano-2-pyridinyl)oxy]phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 119032827
1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62132159
1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47194881

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea (CID 47220631) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea is COc1ccc(NC(=O)NCC2CCS(=O)(=O)C2)cn1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea?
The InChIKey is JGFGQJRFYOOLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-19-11-3-2-10(7-13-11)15-12(16)14-6-9-4-5-20(17,18)8-9/h2-3,7,9H,4-6,8H2,1H3,(H2,14,15,16).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea has a molecular weight of 299.35 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea is sourced from PubChem (CID 47220631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).