1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea

C14H23FN4OS2 — CID 128970806

IUPAC1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea
SMILESCSCC(C)NC(=O)NC[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C14H23FN4OS2/c1-10(9-21-2)18-14(20)17-6-12-5-11(15)7-19(12)8-13-16-3-4-22-13/h3-4,10-12H,5-9H2,1-2H3,(H2,17,18,20)/t10?,11-,12-/m0/s1
InChIKeyDQOTWJNSGVFGGC-RAMGSTBQSA-N
MW346.50 g/mol
LogP2.11
Rot. Bonds7

About 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea

1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea (PubChem CID 128970806) has the molecular formula C14H23FN4OS2 and a molecular weight of 346.50 g/mol. Its IUPAC name is 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea
PubChem CID128970806
Molecular FormulaC14H23FN4OS2
Molecular Weight346.50 g/mol
Exact Mass346.13
IUPAC Name1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea
SMILESCSCC(C)NC(=O)NC[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C14H23FN4OS2/c1-10(9-21-2)18-14(20)17-6-12-5-11(15)7-19(12)8-13-16-3-4-22-13/h3-4,10-12H,5-9H2,1-2H3,(H2,17,18,20)/t10?,11-,12-/m0/s1
InChIKeyDQOTWJNSGVFGGC-RAMGSTBQSA-N
XLogP2.11
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea?
The IUPAC name of 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea (CID 128970806) is 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea.
What is the SMILES notation for 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea?
The canonical SMILES for 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea is CSCC(C)NC(=O)NC[C@@H]1C[C@H](F)CN1Cc1nccs1.
What is the InChIKey of 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea?
The InChIKey is DQOTWJNSGVFGGC-RAMGSTBQSA-N. The full InChI is InChI=1S/C14H23FN4OS2/c1-10(9-21-2)18-14(20)17-6-12-5-11(15)7-19(12)8-13-16-3-4-22-13/h3-4,10-12H,5-9H2,1-2H3,(H2,17,18,20)/t10?,11-,12-/m0/s1.
What are the key properties of 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea?
1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea has a molecular weight of 346.50 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea is sourced from PubChem (CID 128970806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).