1-methyl-1-(1,3-thiazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea

C8H10F3N3OS — CID 115592955

IUPAC1-methyl-1-(1,3-thiazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCN(Cc1cscn1)C(=O)NCC(F)(F)F
InChIInChI=1S/C8H10F3N3OS/c1-14(2-6-3-16-5-13-6)7(15)12-4-8(9,10)11/h3,5H,2,4H2,1H3,(H,12,15)
InChIKeyAUKFZFIOCOQWEE-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.85
Rot. Bonds3

About 1-methyl-1-(1,3-thiazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea

1-methyl-1-(1,3-thiazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115592955) has the molecular formula C8H10F3N3OS and a molecular weight of 253.25 g/mol. Its IUPAC name is 1-methyl-1-(1,3-thiazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-methyl-1-(1,3-thiazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115592955
Molecular FormulaC8H10F3N3OS
Molecular Weight253.25 g/mol
Exact Mass253.05
IUPAC Name1-methyl-1-(1,3-thiazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCN(Cc1cscn1)C(=O)NCC(F)(F)F
InChIInChI=1S/C8H10F3N3OS/c1-14(2-6-3-16-5-13-6)7(15)12-4-8(9,10)11/h3,5H,2,4H2,1H3,(H,12,15)
InChIKeyAUKFZFIOCOQWEE-UHFFFAOYSA-N
XLogP1.85
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(1,3-thiazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-methyl-1-(1,3-thiazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea (CID 115592955) is 1-methyl-1-(1,3-thiazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-methyl-1-(1,3-thiazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-methyl-1-(1,3-thiazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea is CN(Cc1cscn1)C(=O)NCC(F)(F)F.
What is the InChIKey of 1-methyl-1-(1,3-thiazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is AUKFZFIOCOQWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3OS/c1-14(2-6-3-16-5-13-6)7(15)12-4-8(9,10)11/h3,5H,2,4H2,1H3,(H,12,15).
What are the key properties of 1-methyl-1-(1,3-thiazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
1-methyl-1-(1,3-thiazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 253.25 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(1,3-thiazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115592955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).