1-[(1,1-dioxothiolan-3-yl)methyl]-3-pyridin-2-ylurea

C11H15N3O3S — CID 47248473

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-pyridin-2-ylurea
SMILESO=C(NCC1CCS(=O)(=O)C1)Nc1ccccn1
InChIInChI=1S/C11H15N3O3S/c15-11(14-10-3-1-2-5-12-10)13-7-9-4-6-18(16,17)8-9/h1-3,5,9H,4,6-8H2,(H2,12,13,14,15)
InChIKeyWOCOAYFZRIXESK-UHFFFAOYSA-N
MW269.33 g/mol
LogP0.64
Rot. Bonds3

About 1-[(1,1-dioxothiolan-3-yl)methyl]-3-pyridin-2-ylurea

1-[(1,1-dioxothiolan-3-yl)methyl]-3-pyridin-2-ylurea (PubChem CID 47248473) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-pyridin-2-ylurea.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-pyridin-2-ylurea
PubChem CID47248473
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-pyridin-2-ylurea
SMILESO=C(NCC1CCS(=O)(=O)C1)Nc1ccccn1
InChIInChI=1S/C11H15N3O3S/c15-11(14-10-3-1-2-5-12-10)13-7-9-4-6-18(16,17)8-9/h1-3,5,9H,4,6-8H2,(H2,12,13,14,15)
InChIKeyWOCOAYFZRIXESK-UHFFFAOYSA-N
XLogP0.64
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-pyridin-2-ylurea?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-pyridin-2-ylurea (CID 47248473) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-pyridin-2-ylurea.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-pyridin-2-ylurea?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-pyridin-2-ylurea is O=C(NCC1CCS(=O)(=O)C1)Nc1ccccn1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-pyridin-2-ylurea?
The InChIKey is WOCOAYFZRIXESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c15-11(14-10-3-1-2-5-12-10)13-7-9-4-6-18(16,17)8-9/h1-3,5,9H,4,6-8H2,(H2,12,13,14,15).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-pyridin-2-ylurea?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-pyridin-2-ylurea has a molecular weight of 269.33 g/mol, XLogP of 0.64, 3 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)methyl]-3-pyridin-2-ylurea is sourced from PubChem (CID 47248473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).