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

C11H15N3O3S — CID 47237251

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-2-pyridinyl)urea
SMILESCc1cccnc1NC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H15N3O3S/c1-8-3-2-5-12-10(8)14-11(15)13-9-4-6-18(16,17)7-9/h2-3,5,9H,4,6-7H2,1H3,(H2,12,13,14,15)
InChIKeyVAVYJQPPJYMIBZ-UHFFFAOYSA-N
MW269.33 g/mol
LogP0.70
Rot. Bonds2

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

1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-2-pyridinyl)urea (PubChem CID 47237251) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-2-pyridinyl)urea
PubChem CID47237251
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-2-pyridinyl)urea
SMILESCc1cccnc1NC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H15N3O3S/c1-8-3-2-5-12-10(8)14-11(15)13-9-4-6-18(16,17)7-9/h2-3,5,9H,4,6-7H2,1H3,(H2,12,13,14,15)
InChIKeyVAVYJQPPJYMIBZ-UHFFFAOYSA-N
XLogP0.70
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.70
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)-3-(3-methyl-2-pyridinyl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-2-pyridinyl)urea (CID 47237251) is 1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-2-pyridinyl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-2-pyridinyl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-2-pyridinyl)urea is Cc1cccnc1NC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-2-pyridinyl)urea?
The InChIKey is VAVYJQPPJYMIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-8-3-2-5-12-10(8)14-11(15)13-9-4-6-18(16,17)7-9/h2-3,5,9H,4,6-7H2,1H3,(H2,12,13,14,15).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-2-pyridinyl)urea?
1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-2-pyridinyl)urea has a molecular weight of 269.33 g/mol, XLogP of 0.70, 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-(3-methyl-2-pyridinyl)urea is sourced from PubChem (CID 47237251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).