1-[(4-methylthiophen-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

C9H11F3N2OS — CID 116656816

IUPAC1-[(4-methylthiophen-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1cscc1CNC(=O)NCC(F)(F)F
InChIInChI=1S/C9H11F3N2OS/c1-6-3-16-4-7(6)2-13-8(15)14-5-9(10,11)12/h3-4H,2,5H2,1H3,(H2,13,14,15)
InChIKeyFIGJNUMFLIMKRQ-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.42
Rot. Bonds3

About 1-[(4-methylthiophen-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

1-[(4-methylthiophen-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 116656816) has the molecular formula C9H11F3N2OS and a molecular weight of 252.26 g/mol. Its IUPAC name is 1-[(4-methylthiophen-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(4-methylthiophen-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID116656816
Molecular FormulaC9H11F3N2OS
Molecular Weight252.26 g/mol
Exact Mass252.05
IUPAC Name1-[(4-methylthiophen-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1cscc1CNC(=O)NCC(F)(F)F
InChIInChI=1S/C9H11F3N2OS/c1-6-3-16-4-7(6)2-13-8(15)14-5-9(10,11)12/h3-4H,2,5H2,1H3,(H2,13,14,15)
InChIKeyFIGJNUMFLIMKRQ-UHFFFAOYSA-N
XLogP2.42
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylthiophen-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(4-methylthiophen-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (CID 116656816) is 1-[(4-methylthiophen-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(4-methylthiophen-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(4-methylthiophen-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is Cc1cscc1CNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-[(4-methylthiophen-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is FIGJNUMFLIMKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2OS/c1-6-3-16-4-7(6)2-13-8(15)14-5-9(10,11)12/h3-4H,2,5H2,1H3,(H2,13,14,15).
What are the key properties of 1-[(4-methylthiophen-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(4-methylthiophen-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 252.26 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylthiophen-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 116656816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).