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

C9H15F3N2OS — CID 115694049

IUPAC1-[(2-methylthiolan-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC1(CNC(=O)NCC(F)(F)F)CCCS1
InChIInChI=1S/C9H15F3N2OS/c1-8(3-2-4-16-8)5-13-7(15)14-6-9(10,11)12/h2-6H2,1H3,(H2,13,14,15)
InChIKeySREMXRHLSLPFTL-UHFFFAOYSA-N
MW256.29 g/mol
LogP2.13
Rot. Bonds3

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

1-[(2-methylthiolan-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115694049) has the molecular formula C9H15F3N2OS and a molecular weight of 256.29 g/mol. Its IUPAC name is 1-[(2-methylthiolan-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(2-methylthiolan-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID115694049
Molecular FormulaC9H15F3N2OS
Molecular Weight256.29 g/mol
Exact Mass256.09
IUPAC Name1-[(2-methylthiolan-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC1(CNC(=O)NCC(F)(F)F)CCCS1
InChIInChI=1S/C9H15F3N2OS/c1-8(3-2-4-16-8)5-13-7(15)14-6-9(10,11)12/h2-6H2,1H3,(H2,13,14,15)
InChIKeySREMXRHLSLPFTL-UHFFFAOYSA-N
XLogP2.13
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylthiolan-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(2-methylthiolan-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (CID 115694049) is 1-[(2-methylthiolan-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(2-methylthiolan-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(2-methylthiolan-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is CC1(CNC(=O)NCC(F)(F)F)CCCS1.
What is the InChIKey of 1-[(2-methylthiolan-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is SREMXRHLSLPFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2OS/c1-8(3-2-4-16-8)5-13-7(15)14-6-9(10,11)12/h2-6H2,1H3,(H2,13,14,15).
What are the key properties of 1-[(2-methylthiolan-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(2-methylthiolan-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 256.29 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylthiolan-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115694049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).