1-[2-(2-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea

C14H19ClN2O2S — CID 71981464

IUPAC1-[2-(2-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESO=C(NCCc1ccccc1Cl)NCC1(O)CCSC1
InChIInChI=1S/C14H19ClN2O2S/c15-12-4-2-1-3-11(12)5-7-16-13(18)17-9-14(19)6-8-20-10-14/h1-4,19H,5-10H2,(H2,16,17,18)
InChIKeyJJNYINVUKHYEHZ-UHFFFAOYSA-N
MW314.84 g/mol
LogP2.05
Rot. Bonds5

About 1-[2-(2-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea

1-[2-(2-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea (PubChem CID 71981464) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
PubChem CID71981464
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name1-[2-(2-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESO=C(NCCc1ccccc1Cl)NCC1(O)CCSC1
InChIInChI=1S/C14H19ClN2O2S/c15-12-4-2-1-3-11(12)5-7-16-13(18)17-9-14(19)6-8-20-10-14/h1-4,19H,5-10H2,(H2,16,17,18)
InChIKeyJJNYINVUKHYEHZ-UHFFFAOYSA-N
XLogP2.05
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-Dichlorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71981478
1-(2-Hydroxy-2-methyl-3-(methylthio)propyl)-3-phenethylurea
CID 71787247
1-[2-(2-Chloro-6-fluorophenyl)ethyl]-3-[(1,1-dioxothiolan-2-yl)methyl]urea
CID 71915969
1-[3-(3-Fluorophenyl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71925078
1-[1-(2-Chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71981451
1-[2-(2-Chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
CID 75381164
3-[2-(2-Chloro-4-fluorophenyl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
CID 84586736
1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea
CID 97076541
1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]urea
CID 97076542
1-[3-(3-fluorophenyl)propyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea
CID 97077309
1-[3-(3-fluorophenyl)propyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea
CID 97077310
1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]urea
CID 97227028

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea (CID 71981464) is 1-[2-(2-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea is O=C(NCCc1ccccc1Cl)NCC1(O)CCSC1.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The InChIKey is JJNYINVUKHYEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c15-12-4-2-1-3-11(12)5-7-16-13(18)17-9-14(19)6-8-20-10-14/h1-4,19H,5-10H2,(H2,16,17,18).
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
1-[2-(2-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea has a molecular weight of 314.84 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea is sourced from PubChem (CID 71981464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).