1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea

C16H21FN2O2S — CID 97077770

IUPAC1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea
SMILESO=C(NC[C@]1(O)CCSC1)N[C@@H](c1ccc(F)cc1)C1CC1
InChIInChI=1S/C16H21FN2O2S/c17-13-5-3-12(4-6-13)14(11-1-2-11)19-15(20)18-9-16(21)7-8-22-10-16/h3-6,11,14,21H,1-2,7-10H2,(H2,18,19,20)/t14-,16-/m1/s1
InChIKeyAQDSSDUIXLHCPH-GDBMZVCRSA-N
MW324.42 g/mol
LogP2.44
Rot. Bonds5

About 1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea

1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea (PubChem CID 97077770) has the molecular formula C16H21FN2O2S and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea
PubChem CID97077770
Molecular FormulaC16H21FN2O2S
Molecular Weight324.42 g/mol
Exact Mass324.13
IUPAC Name1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea
SMILESO=C(NC[C@]1(O)CCSC1)N[C@@H](c1ccc(F)cc1)C1CC1
InChIInChI=1S/C16H21FN2O2S/c17-13-5-3-12(4-6-13)14(11-1-2-11)19-15(20)18-9-16(21)7-8-22-10-16/h3-6,11,14,21H,1-2,7-10H2,(H2,18,19,20)/t14-,16-/m1/s1
InChIKeyAQDSSDUIXLHCPH-GDBMZVCRSA-N
XLogP2.44
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea with MolForge

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Related Compounds

1-[Cyclopropyl-(2,5-difluorophenyl)methyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 71985603
1-(4-Fluorobenzyl)-3-(2-hydroxy-2-methyl-3-(methylthio)propyl)urea
CID 71787250
[1-(2-Fluorophenyl)-4-(2-hydroxyethylsulfanyl)-3-methylbutyl]urea
CID 141546038
1-[(1,1-Dioxothiolan-3-yl)methyl]-3-[1-(2-fluorophenyl)ethyl]urea
CID 45810767
1-[(1,1-Dioxothiolan-3-yl)methyl]-3-[1-(3-fluorophenyl)ethyl]urea
CID 53499848
3-[1-(2-Fluorophenyl)ethylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63779709
3-[1-(3-Fluorophenyl)ethylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780059
3-[1-(4-Fluorophenyl)ethylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780239
1-(4-Fluorobenzyl)-3-(2-hydroxy-2-methyl-4-(methylthio)butyl)urea
CID 71787413
1-[[4-Fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-(1-hydroxypropan-2-yl)urea
CID 71921469
1-(5-Fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71923755
1-[1-(2,5-Difluorophenyl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71925069

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea?
The IUPAC name of 1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea (CID 97077770) is 1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea?
The canonical SMILES for 1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea is O=C(NC[C@]1(O)CCSC1)N[C@@H](c1ccc(F)cc1)C1CC1.
What is the InChIKey of 1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea?
The InChIKey is AQDSSDUIXLHCPH-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H21FN2O2S/c17-13-5-3-12(4-6-13)14(11-1-2-11)19-15(20)18-9-16(21)7-8-22-10-16/h3-6,11,14,21H,1-2,7-10H2,(H2,18,19,20)/t14-,16-/m1/s1.
What are the key properties of 1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea?
1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea has a molecular weight of 324.42 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea is sourced from PubChem (CID 97077770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).