1-[(2,4-dichlorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea

C13H16Cl2N2O2S — CID 71981478

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESO=C(NCc1ccc(Cl)cc1Cl)NCC1(O)CCSC1
InChIInChI=1S/C13H16Cl2N2O2S/c14-10-2-1-9(11(15)5-10)6-16-12(18)17-7-13(19)3-4-20-8-13/h1-2,5,19H,3-4,6-8H2,(H2,16,17,18)
InChIKeyJUSQUHMCDGZLDN-UHFFFAOYSA-N
MW335.26 g/mol
LogP2.66
Rot. Bonds4

About 1-[(2,4-dichlorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea

1-[(2,4-dichlorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea (PubChem CID 71981478) has the molecular formula C13H16Cl2N2O2S and a molecular weight of 335.26 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
PubChem CID71981478
Molecular FormulaC13H16Cl2N2O2S
Molecular Weight335.26 g/mol
Exact Mass334.03
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESO=C(NCc1ccc(Cl)cc1Cl)NCC1(O)CCSC1
InChIInChI=1S/C13H16Cl2N2O2S/c14-10-2-1-9(11(15)5-10)6-16-12(18)17-7-13(19)3-4-20-8-13/h1-2,5,19H,3-4,6-8H2,(H2,16,17,18)
InChIKeyJUSQUHMCDGZLDN-UHFFFAOYSA-N
XLogP2.66
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-Chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71981464
1-(4-Chlorobenzyl)-3-((1-hydroxycyclopentyl)methyl)urea
CID 49670595
1-[1-(2-Chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71981451
1-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea
CID 97588387
1-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea
CID 97588388
1-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea
CID 97588389
1-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea
CID 97588390
1-[(3-Chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
CID 111438597
1-[1-(2-Chloro-4-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
CID 111438889
1-[(3-Chloro-4-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618756
1-[1-(2-Chloro-6-fluorophenyl)ethyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
CID 111631468
1-[1-(2-Chloro-6-fluorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111631478

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea (CID 71981478) is 1-[(2,4-dichlorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea is O=C(NCc1ccc(Cl)cc1Cl)NCC1(O)CCSC1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The InChIKey is JUSQUHMCDGZLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O2S/c14-10-2-1-9(11(15)5-10)6-16-12(18)17-7-13(19)3-4-20-8-13/h1-2,5,19H,3-4,6-8H2,(H2,16,17,18).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
1-[(2,4-dichlorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea has a molecular weight of 335.26 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea is sourced from PubChem (CID 71981478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).