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

C15H21FN2O2S — CID 97077309

IUPAC1-[3-(3-fluorophenyl)propyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea
SMILESO=C(NCCCc1cccc(F)c1)NC[C@]1(O)CCSC1
InChIInChI=1S/C15H21FN2O2S/c16-13-5-1-3-12(9-13)4-2-7-17-14(19)18-10-15(20)6-8-21-11-15/h1,3,5,9,20H,2,4,6-8,10-11H2,(H2,17,18,19)/t15-/m1/s1
InChIKeyHHVRARDWSDDJJD-OAHLLOKOSA-N
MW312.41 g/mol
LogP1.93
Rot. Bonds6

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

1-[3-(3-fluorophenyl)propyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea (PubChem CID 97077309) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-[3-(3-fluorophenyl)propyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[3-(3-fluorophenyl)propyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea
PubChem CID97077309
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC Name1-[3-(3-fluorophenyl)propyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea
SMILESO=C(NCCCc1cccc(F)c1)NC[C@]1(O)CCSC1
InChIInChI=1S/C15H21FN2O2S/c16-13-5-1-3-12(9-13)4-2-7-17-14(19)18-10-15(20)6-8-21-11-15/h1,3,5,9,20H,2,4,6-8,10-11H2,(H2,17,18,19)/t15-/m1/s1
InChIKeyHHVRARDWSDDJJD-OAHLLOKOSA-N
XLogP1.93
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1,1-Dioxothiolan-3-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 45810763
1-(4-Fluorobenzyl)-3-(2-hydroxy-2-methyl-3-(methylthio)propyl)urea
CID 71787250
1-((3-Methoxytetrahydrothiophen-3-yl)methyl)-3-phenethylurea
CID 71804940
1-[2-(2-Chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71981464
1-(2-Hydroxy-2-methyl-3-(methylthio)propyl)-3-phenethylurea
CID 71787247
1-Benzyl-3-(2-hydroxy-2-methyl-4-(methylthio)butyl)urea
CID 71787406
1-(2-Benzylsulfanylethyl)-3-[2-(4-fluorophenyl)ethyl]urea
CID 41258105
1-(1,1-Dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 45802199
1-(1,1-Dioxothiolan-3-yl)-3-[2-(2-fluorophenyl)ethyl]urea
CID 47133782
1-[(1,1-Dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 51077531
1-[2-[(2-Fluorophenyl)methylsulfanyl]ethyl]-3-propylurea
CID 56827834
(4R)-3-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61181710

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluorophenyl)propyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea?
The IUPAC name of 1-[3-(3-fluorophenyl)propyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea (CID 97077309) is 1-[3-(3-fluorophenyl)propyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[3-(3-fluorophenyl)propyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea?
The canonical SMILES for 1-[3-(3-fluorophenyl)propyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea is O=C(NCCCc1cccc(F)c1)NC[C@]1(O)CCSC1.
What is the InChIKey of 1-[3-(3-fluorophenyl)propyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea?
The InChIKey is HHVRARDWSDDJJD-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c16-13-5-1-3-12(9-13)4-2-7-17-14(19)18-10-15(20)6-8-21-11-15/h1,3,5,9,20H,2,4,6-8,10-11H2,(H2,17,18,19)/t15-/m1/s1.
What are the key properties of 1-[3-(3-fluorophenyl)propyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea?
1-[3-(3-fluorophenyl)propyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea has a molecular weight of 312.41 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluorophenyl)propyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea is sourced from PubChem (CID 97077309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).