1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]urea

C15H29N3O3S — CID 51084454

IUPAC1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]urea
SMILESCC1CCCCN1C(C)CNC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H29N3O3S/c1-12-6-4-5-8-18(12)13(2)10-16-15(19)17(3)14-7-9-22(20,21)11-14/h12-14H,4-11H2,1-3H3,(H,16,19)
InChIKeyGSKOYZJJDRGXGL-UHFFFAOYSA-N
MW331.48 g/mol
LogP1.08
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]urea

1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]urea (PubChem CID 51084454) has the molecular formula C15H29N3O3S and a molecular weight of 331.48 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]urea
PubChem CID51084454
Molecular FormulaC15H29N3O3S
Molecular Weight331.48 g/mol
Exact Mass331.19
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]urea
SMILESCC1CCCCN1C(C)CNC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H29N3O3S/c1-12-6-4-5-8-18(12)13(2)10-16-15(19)17(3)14-7-9-22(20,21)11-14/h12-14H,4-11H2,1-3H3,(H,16,19)
InChIKeyGSKOYZJJDRGXGL-UHFFFAOYSA-N
XLogP1.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]urea (CID 51084454) is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]urea is CC1CCCCN1C(C)CNC(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]urea?
The InChIKey is GSKOYZJJDRGXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3S/c1-12-6-4-5-8-18(12)13(2)10-16-15(19)17(3)14-7-9-22(20,21)11-14/h12-14H,4-11H2,1-3H3,(H,16,19).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]urea?
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]urea has a molecular weight of 331.48 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]urea is sourced from PubChem (CID 51084454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).