1-(1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea

C10H13N3O3S — CID 2831176

IUPAC1-(1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea
SMILESO=C(Nc1ccccn1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H13N3O3S/c14-10(13-9-3-1-2-5-11-9)12-8-4-6-17(15,16)7-8/h1-3,5,8H,4,6-7H2,(H2,11,12,13,14)
InChIKeyDSBNLODKIMNNJR-UHFFFAOYSA-N
MW255.30 g/mol
LogP0.39
Rot. Bonds2

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

1-(1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea (PubChem CID 2831176) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea
PubChem CID2831176
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea
SMILESO=C(Nc1ccccn1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H13N3O3S/c14-10(13-9-3-1-2-5-11-9)12-8-4-6-17(15,16)7-8/h1-3,5,8H,4,6-7H2,(H2,11,12,13,14)
InChIKeyDSBNLODKIMNNJR-UHFFFAOYSA-N
XLogP0.39
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.39
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-pyridin-2-ylurea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea (CID 2831176) is 1-(1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea is O=C(Nc1ccccn1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea?
The InChIKey is DSBNLODKIMNNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c14-10(13-9-3-1-2-5-11-9)12-8-4-6-17(15,16)7-8/h1-3,5,8H,4,6-7H2,(H2,11,12,13,14).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea?
1-(1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea has a molecular weight of 255.30 g/mol, XLogP of 0.39, 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-pyridin-2-ylurea is sourced from PubChem (CID 2831176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).