1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxy-3-pyridinyl)urea

C12H17N3O4S — CID 51082448

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxy-3-pyridinyl)urea
SMILESCOc1ncccc1NC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H17N3O4S/c1-19-11-10(3-2-5-13-11)15-12(16)14-7-9-4-6-20(17,18)8-9/h2-3,5,9H,4,6-8H2,1H3,(H2,14,15,16)
InChIKeyDMPYBORPMIRKSJ-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.65
Rot. Bonds4

About 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxy-3-pyridinyl)urea

1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxy-3-pyridinyl)urea (PubChem CID 51082448) 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-(2-methoxy-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxy-3-pyridinyl)urea
PubChem CID51082448
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxy-3-pyridinyl)urea
SMILESCOc1ncccc1NC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H17N3O4S/c1-19-11-10(3-2-5-13-11)15-12(16)14-7-9-4-6-20(17,18)8-9/h2-3,5,9H,4,6-8H2,1H3,(H2,14,15,16)
InChIKeyDMPYBORPMIRKSJ-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

Analyze 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxy-3-pyridinyl)urea with MolForge

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Related Compounds

N-(2-ethoxy-3-pyridinyl)-1,1-dioxothiolane-3-carboxamide
CID 45815616
N-(2-methoxy-3-pyridinyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 45828108
1-Ethyl-3-(6-methoxy-3-pyridinyl)-1-(oxolan-3-ylmethyl)urea
CID 45832856
1-Cyclopropyl-1-ethyl-3-(2-methoxy-3-pyridinyl)urea
CID 47042542
1-Cyclopropyl-3-(2-methoxy-3-pyridinyl)-1-(2-methylpropyl)urea
CID 47042560
1-[(1-Ethylpiperidin-4-yl)methyl]-3-(2-methoxy-3-pyridinyl)urea
CID 47076642
1-(Cyclopropylmethyl)-3-(2-methoxy-3-pyridinyl)urea
CID 47222948
N-(2-methoxy-3-pyridinyl)-1,1-dioxothiolane-3-carboxamide
CID 47226840
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(6-methoxy-3-pyridinyl)acetamide
CID 47230288
1-(2-Ethoxy-3-pyridinyl)-3-(1-methylsulfonylpiperidin-3-yl)urea
CID 47747456
4-(acetamidomethyl)-N-(2-methoxy-3-pyridinyl)piperidine-1-carboxamide
CID 51082442
1-(2-Ethoxy-3-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 53506260

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxy-3-pyridinyl)urea?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxy-3-pyridinyl)urea (CID 51082448) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxy-3-pyridinyl)urea.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxy-3-pyridinyl)urea?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxy-3-pyridinyl)urea is COc1ncccc1NC(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxy-3-pyridinyl)urea?
The InChIKey is DMPYBORPMIRKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-19-11-10(3-2-5-13-11)15-12(16)14-7-9-4-6-20(17,18)8-9/h2-3,5,9H,4,6-8H2,1H3,(H2,14,15,16).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxy-3-pyridinyl)urea?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-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-(2-methoxy-3-pyridinyl)urea is sourced from PubChem (CID 51082448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).