1-[(1S)-1-methylsulfanylethyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)urea

C8H15F3N2OS — CID 167135035

IUPAC1-[(1S)-1-methylsulfanylethyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)urea
SMILESCS[C@@H](C)NC(=O)NC(C)(C)C(F)(F)F
InChIInChI=1S/C8H15F3N2OS/c1-5(15-4)12-6(14)13-7(2,3)8(9,10)11/h5H,1-4H3,(H2,12,13,14)/t5-/m0/s1
InChIKeyDHIOUOYVUAYHPL-YFKPBYRVSA-N
MW244.28 g/mol
LogP2.34
Rot. Bonds3

About 1-[(1S)-1-methylsulfanylethyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)urea

1-[(1S)-1-methylsulfanylethyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)urea (PubChem CID 167135035) has the molecular formula C8H15F3N2OS and a molecular weight of 244.28 g/mol. Its IUPAC name is 1-[(1S)-1-methylsulfanylethyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[(1S)-1-methylsulfanylethyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)urea
PubChem CID167135035
Molecular FormulaC8H15F3N2OS
Molecular Weight244.28 g/mol
Exact Mass244.09
IUPAC Name1-[(1S)-1-methylsulfanylethyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)urea
SMILESCS[C@@H](C)NC(=O)NC(C)(C)C(F)(F)F
InChIInChI=1S/C8H15F3N2OS/c1-5(15-4)12-6(14)13-7(2,3)8(9,10)11/h5H,1-4H3,(H2,12,13,14)/t5-/m0/s1
InChIKeyDHIOUOYVUAYHPL-YFKPBYRVSA-N
XLogP2.34
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[(1S)-1-methylsulfanylethyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-methylsulfanylethyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)urea?
The IUPAC name of 1-[(1S)-1-methylsulfanylethyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)urea (CID 167135035) is 1-[(1S)-1-methylsulfanylethyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)urea.
What is the SMILES notation for 1-[(1S)-1-methylsulfanylethyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)urea?
The canonical SMILES for 1-[(1S)-1-methylsulfanylethyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)urea is CS[C@@H](C)NC(=O)NC(C)(C)C(F)(F)F.
What is the InChIKey of 1-[(1S)-1-methylsulfanylethyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)urea?
The InChIKey is DHIOUOYVUAYHPL-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H15F3N2OS/c1-5(15-4)12-6(14)13-7(2,3)8(9,10)11/h5H,1-4H3,(H2,12,13,14)/t5-/m0/s1.
What are the key properties of 1-[(1S)-1-methylsulfanylethyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)urea?
1-[(1S)-1-methylsulfanylethyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)urea has a molecular weight of 244.28 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-methylsulfanylethyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)urea is sourced from PubChem (CID 167135035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).