3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-1-(2,2,2-trifluoroethyl)urea

C13H17F3N2O2S — CID 100676621

IUPAC3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-1-(2,2,2-trifluoroethyl)urea
SMILESO=C(NC[C@@H]1CCCO1)N(Cc1ccsc1)CC(F)(F)F
InChIInChI=1S/C13H17F3N2O2S/c14-13(15,16)9-18(7-10-3-5-21-8-10)12(19)17-6-11-2-1-4-20-11/h3,5,8,11H,1-2,4,6-7,9H2,(H,17,19)/t11-/m0/s1
InChIKeyPMHXYWDEZVGCSG-NSHDSACASA-N
MW322.35 g/mol
LogP3.00
Rot. Bonds5

About 3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-1-(2,2,2-trifluoroethyl)urea

3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-1-(2,2,2-trifluoroethyl)urea (PubChem CID 100676621) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-1-(2,2,2-trifluoroethyl)urea
PubChem CID100676621
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-1-(2,2,2-trifluoroethyl)urea
SMILESO=C(NC[C@@H]1CCCO1)N(Cc1ccsc1)CC(F)(F)F
InChIInChI=1S/C13H17F3N2O2S/c14-13(15,16)9-18(7-10-3-5-21-8-10)12(19)17-6-11-2-1-4-20-11/h3,5,8,11H,1-2,4,6-7,9H2,(H,17,19)/t11-/m0/s1
InChIKeyPMHXYWDEZVGCSG-NSHDSACASA-N
XLogP3.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-1-(2,2,2-trifluoroethyl)urea with MolForge

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Related Compounds

2-[oxan-2-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266128
1-[[(2S)-oxolan-2-yl]methyl]-3-(2-pyridin-4-ylethyl)-1-(thiophen-3-ylmethyl)urea
CID 126450055
3-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea
CID 126453947
3-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(oxolan-2-ylmethyl)-1-(thiophen-3-ylmethyl)urea
CID 119074829
N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 99930542
6-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyridine-2-carboxamide
CID 50981472
3-(2-ethylsulfanylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea
CID 97436140
3-(2-ethylsulfanylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea
CID 97436139
2-[(4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]-N-(oxolan-2-ylmethyl)acetamide
CID 127266916
3-(4-ethoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea
CID 97456365
2-methyl-1-[[(2R)-oxolan-2-yl]methyl-(thiophen-3-ylmethyl)amino]propan-2-ol
CID 93166076
N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yl-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide
CID 95146887

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-1-(2,2,2-trifluoroethyl)urea (CID 100676621) is 3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-1-(2,2,2-trifluoroethyl)urea is O=C(NC[C@@H]1CCCO1)N(Cc1ccsc1)CC(F)(F)F.
What is the InChIKey of 3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is PMHXYWDEZVGCSG-NSHDSACASA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c14-13(15,16)9-18(7-10-3-5-21-8-10)12(19)17-6-11-2-1-4-20-11/h3,5,8,11H,1-2,4,6-7,9H2,(H,17,19)/t11-/m0/s1.
What are the key properties of 3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-1-(2,2,2-trifluoroethyl)urea?
3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 322.35 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 100676621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).