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

C15H25FN4OS2 — CID 128971237

IUPAC1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-(3-methylsulfanylpropyl)urea
SMILESCSCCCNC(=O)NC[C@@H]1C[C@H](F)CN1Cc1csc(C)n1
InChIInChI=1S/C15H25FN4OS2/c1-11-19-13(10-23-11)9-20-8-12(16)6-14(20)7-18-15(21)17-4-3-5-22-2/h10,12,14H,3-9H2,1-2H3,(H2,17,18,21)/t12-,14-/m0/s1
InChIKeyYVDBJRAOMXBKFK-JSGCOSHPSA-N
MW360.52 g/mol
LogP2.42
Rot. Bonds8

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

1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-(3-methylsulfanylpropyl)urea (PubChem CID 128971237) 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-(3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-(3-methylsulfanylpropyl)urea
PubChem CID128971237
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-(3-methylsulfanylpropyl)urea
SMILESCSCCCNC(=O)NC[C@@H]1C[C@H](F)CN1Cc1csc(C)n1
InChIInChI=1S/C15H25FN4OS2/c1-11-19-13(10-23-11)9-20-8-12(16)6-14(20)7-18-15(21)17-4-3-5-22-2/h10,12,14H,3-9H2,1-2H3,(H2,17,18,21)/t12-,14-/m0/s1
InChIKeyYVDBJRAOMXBKFK-JSGCOSHPSA-N
XLogP2.42
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(3-methylsulfanylpropyl)urea?
The IUPAC name of 1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-(3-methylsulfanylpropyl)urea (CID 128971237) is 1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-(3-methylsulfanylpropyl)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-(3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-(3-methylsulfanylpropyl)urea is CSCCCNC(=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-(3-methylsulfanylpropyl)urea?
The InChIKey is YVDBJRAOMXBKFK-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H25FN4OS2/c1-11-19-13(10-23-11)9-20-8-12(16)6-14(20)7-18-15(21)17-4-3-5-22-2/h10,12,14H,3-9H2,1-2H3,(H2,17,18,21)/t12-,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-(3-methylsulfanylpropyl)urea?
1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-(3-methylsulfanylpropyl)urea has a molecular weight of 360.52 g/mol, XLogP of 2.42, 8 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-(3-methylsulfanylpropyl)urea is sourced from PubChem (CID 128971237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).