1-[(2-methylthiolan-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C13H22F3N3OS — CID 71853229

IUPAC1-[(2-methylthiolan-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCC1(CNC(=O)NC2CCN(CC(F)(F)F)C2)CCCS1
InChIInChI=1S/C13H22F3N3OS/c1-12(4-2-6-21-12)8-17-11(20)18-10-3-5-19(7-10)9-13(14,15)16/h10H,2-9H2,1H3,(H2,17,18,20)
InChIKeyZLWNTLQNUIIRLN-UHFFFAOYSA-N
MW325.40 g/mol
LogP2.21
Rot. Bonds4

About 1-[(2-methylthiolan-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-[(2-methylthiolan-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 71853229) has the molecular formula C13H22F3N3OS and a molecular weight of 325.40 g/mol. Its IUPAC name is 1-[(2-methylthiolan-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(2-methylthiolan-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID71853229
Molecular FormulaC13H22F3N3OS
Molecular Weight325.40 g/mol
Exact Mass325.14
IUPAC Name1-[(2-methylthiolan-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCC1(CNC(=O)NC2CCN(CC(F)(F)F)C2)CCCS1
InChIInChI=1S/C13H22F3N3OS/c1-12(4-2-6-21-12)8-17-11(20)18-10-3-5-19(7-10)9-13(14,15)16/h10H,2-9H2,1H3,(H2,17,18,20)
InChIKeyZLWNTLQNUIIRLN-UHFFFAOYSA-N
XLogP2.21
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylthiolan-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[(2-methylthiolan-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 71853229) is 1-[(2-methylthiolan-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(2-methylthiolan-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(2-methylthiolan-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is CC1(CNC(=O)NC2CCN(CC(F)(F)F)C2)CCCS1.
What is the InChIKey of 1-[(2-methylthiolan-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is ZLWNTLQNUIIRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3OS/c1-12(4-2-6-21-12)8-17-11(20)18-10-3-5-19(7-10)9-13(14,15)16/h10H,2-9H2,1H3,(H2,17,18,20).
What are the key properties of 1-[(2-methylthiolan-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-[(2-methylthiolan-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 325.40 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylthiolan-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71853229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).