3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(pyridin-4-ylmethyl)urea

C12H17N3O3S — CID 47237183

IUPAC3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(pyridin-4-ylmethyl)urea
SMILESCN(Cc1ccncc1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H17N3O3S/c1-15(8-10-2-5-13-6-3-10)12(16)14-11-4-7-19(17,18)9-11/h2-3,5-6,11H,4,7-9H2,1H3,(H,14,16)
InChIKeyKYSDBLRAABKNNF-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.41
Rot. Bonds3

About 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(pyridin-4-ylmethyl)urea

3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(pyridin-4-ylmethyl)urea (PubChem CID 47237183) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(pyridin-4-ylmethyl)urea
PubChem CID47237183
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(pyridin-4-ylmethyl)urea
SMILESCN(Cc1ccncc1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H17N3O3S/c1-15(8-10-2-5-13-6-3-10)12(16)14-11-4-7-19(17,18)9-11/h2-3,5-6,11H,4,7-9H2,1H3,(H,14,16)
InChIKeyKYSDBLRAABKNNF-UHFFFAOYSA-N
XLogP0.41
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(pyridin-4-ylmethyl)urea (CID 47237183) is 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(pyridin-4-ylmethyl)urea is CN(Cc1ccncc1)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(pyridin-4-ylmethyl)urea?
The InChIKey is KYSDBLRAABKNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-15(8-10-2-5-13-6-3-10)12(16)14-11-4-7-19(17,18)9-11/h2-3,5-6,11H,4,7-9H2,1H3,(H,14,16).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(pyridin-4-ylmethyl)urea?
3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(pyridin-4-ylmethyl)urea has a molecular weight of 283.35 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 47237183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).