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

C15H25FN4OS2 — CID 128971023

IUPAC1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea
SMILESCSCC(C)NC(=O)NC[C@@H]1C[C@H](F)CN1Cc1csc(C)n1
InChIInChI=1S/C15H25FN4OS2/c1-10(8-22-3)18-15(21)17-5-14-4-12(16)6-20(14)7-13-9-23-11(2)19-13/h9-10,12,14H,4-8H2,1-3H3,(H2,17,18,21)/t10?,12-,14-/m0/s1
InChIKeyNQNGPVGELKFDOH-NVAMKISNSA-N
MW360.52 g/mol
LogP2.41
Rot. Bonds7

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

1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea (PubChem CID 128971023) has the molecular formula C15H25FN4OS2 and a molecular weight of 360.52 g/mol. Its IUPAC name is 1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea
PubChem CID128971023
Molecular FormulaC15H25FN4OS2
Molecular Weight360.52 g/mol
Exact Mass360.15
IUPAC Name1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea
SMILESCSCC(C)NC(=O)NC[C@@H]1C[C@H](F)CN1Cc1csc(C)n1
InChIInChI=1S/C15H25FN4OS2/c1-10(8-22-3)18-15(21)17-5-14-4-12(16)6-20(14)7-13-9-23-11(2)19-13/h9-10,12,14H,4-8H2,1-3H3,(H2,17,18,21)/t10?,12-,14-/m0/s1
InChIKeyNQNGPVGELKFDOH-NVAMKISNSA-N
XLogP2.41
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 52.41
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-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea?
The IUPAC name of 1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea (CID 128971023) is 1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea.
What is the SMILES notation for 1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea?
The canonical SMILES for 1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea is CSCC(C)NC(=O)NC[C@@H]1C[C@H](F)CN1Cc1csc(C)n1.
What is the InChIKey of 1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea?
The InChIKey is NQNGPVGELKFDOH-NVAMKISNSA-N. The full InChI is InChI=1S/C15H25FN4OS2/c1-10(8-22-3)18-15(21)17-5-14-4-12(16)6-20(14)7-13-9-23-11(2)19-13/h9-10,12,14H,4-8H2,1-3H3,(H2,17,18,21)/t10?,12-,14-/m0/s1.
What are the key properties of 1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea?
1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea has a molecular weight of 360.52 g/mol, XLogP of 2.41, 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-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea is sourced from PubChem (CID 128971023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).