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

C13H22F3N3OS — CID 97022297

IUPAC1-[[(2S)-2-methylthiolan-2-yl]methyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESC[C@@]1(CNC(=O)N[C@@H]2CCN(CC(F)(F)F)C2)CCCS1
InChIInChI=1S/C13H22F3N3OS/c1-12(4-2-6-21-12)8-17-11(20)18-10-3-5-19(7-10)9-13(14,15)16/h10H,2-9H2,1H3,(H2,17,18,20)/t10-,12+/m1/s1
InChIKeyZLWNTLQNUIIRLN-PWSUYJOCSA-N
MW325.40 g/mol
LogP2.21
Rot. Bonds4

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

1-[[(2S)-2-methylthiolan-2-yl]methyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 97022297) has the molecular formula C13H22F3N3OS and a molecular weight of 325.40 g/mol. Its IUPAC name is 1-[[(2S)-2-methylthiolan-2-yl]methyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[[(2S)-2-methylthiolan-2-yl]methyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID97022297
Molecular FormulaC13H22F3N3OS
Molecular Weight325.40 g/mol
Exact Mass325.14
IUPAC Name1-[[(2S)-2-methylthiolan-2-yl]methyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESC[C@@]1(CNC(=O)N[C@@H]2CCN(CC(F)(F)F)C2)CCCS1
InChIInChI=1S/C13H22F3N3OS/c1-12(4-2-6-21-12)8-17-11(20)18-10-3-5-19(7-10)9-13(14,15)16/h10H,2-9H2,1H3,(H2,17,18,20)/t10-,12+/m1/s1
InChIKeyZLWNTLQNUIIRLN-PWSUYJOCSA-N
XLogP2.21
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[(2S)-2-methylthiolan-2-yl]methyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-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

Related Compounds

1-[(2-Methylthiolan-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 71853229
1-[(2-Methylthiolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 71920197
3-methyl-N-(thiolan-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 84592173
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 97022296
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 97022298
1-[[(2S)-2-methylthiolan-2-yl]methyl]-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 97022299
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 97090578
1-[[(2S)-2-methylthiolan-2-yl]methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 97090579
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 97090580
1-[[(2S)-2-methylthiolan-2-yl]methyl]-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 97090581
(3R)-3-methyl-N-[[(2S)-thiolan-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 97606967
(3S)-3-methyl-N-[[(2S)-thiolan-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 97606968

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-methylthiolan-2-yl]methyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[[(2S)-2-methylthiolan-2-yl]methyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 97022297) is 1-[[(2S)-2-methylthiolan-2-yl]methyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[[(2S)-2-methylthiolan-2-yl]methyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[[(2S)-2-methylthiolan-2-yl]methyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is C[C@@]1(CNC(=O)N[C@@H]2CCN(CC(F)(F)F)C2)CCCS1.
What is the InChIKey of 1-[[(2S)-2-methylthiolan-2-yl]methyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is ZLWNTLQNUIIRLN-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H22F3N3OS/c1-12(4-2-6-21-12)8-17-11(20)18-10-3-5-19(7-10)9-13(14,15)16/h10H,2-9H2,1H3,(H2,17,18,20)/t10-,12+/m1/s1.
What are the key properties of 1-[[(2S)-2-methylthiolan-2-yl]methyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-[[(2S)-2-methylthiolan-2-yl]methyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 325.40 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-methylthiolan-2-yl]methyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 97022297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).