1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-methylsulfanylpropan-2-yl)urea

C13H19ClN2O2S — CID 111434478

IUPAC1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-methylsulfanylpropan-2-yl)urea
SMILESCSCC(C)NC(=O)NCC(O)c1ccc(Cl)cc1
InChIInChI=1S/C13H19ClN2O2S/c1-9(8-19-2)16-13(18)15-7-12(17)10-3-5-11(14)6-4-10/h3-6,9,12,17H,7-8H2,1-2H3,(H2,15,16,18)
InChIKeyNWTYOLCAYLXLNB-UHFFFAOYSA-N
MW302.83 g/mol
LogP2.42
Rot. Bonds6

About 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-methylsulfanylpropan-2-yl)urea

1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-methylsulfanylpropan-2-yl)urea (PubChem CID 111434478) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-methylsulfanylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-methylsulfanylpropan-2-yl)urea
PubChem CID111434478
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-methylsulfanylpropan-2-yl)urea
SMILESCSCC(C)NC(=O)NCC(O)c1ccc(Cl)cc1
InChIInChI=1S/C13H19ClN2O2S/c1-9(8-19-2)16-13(18)15-7-12(17)10-3-5-11(14)6-4-10/h3-6,9,12,17H,7-8H2,1-2H3,(H2,15,16,18)
InChIKeyNWTYOLCAYLXLNB-UHFFFAOYSA-N
XLogP2.42
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea
CID 95775482
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-methylpropanamide
CID 82117612
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[2-(diethylamino)propyl]urea
CID 110893643
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(2-methylsulfanylphenyl)urea
CID 110890570
1-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 95269403
4-chloro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzamide
CID 90581781
4-chloro-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzamide
CID 110885428
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(dimethylamino)-3-methylbutanamide
CID 111107154
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(2,4,6-trimethylphenyl)urea
CID 110890330
1-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-(2-phenylethyl)urea
CID 38214845
N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]prop-2-enamide
CID 166414513
(1S)-1-(4-chlorophenyl)-2-(propan-2-ylamino)ethanol
CID 42553219

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-methylsulfanylpropan-2-yl)urea?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-methylsulfanylpropan-2-yl)urea (CID 111434478) is 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-methylsulfanylpropan-2-yl)urea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-methylsulfanylpropan-2-yl)urea?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-methylsulfanylpropan-2-yl)urea is CSCC(C)NC(=O)NCC(O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-methylsulfanylpropan-2-yl)urea?
The InChIKey is NWTYOLCAYLXLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-9(8-19-2)16-13(18)15-7-12(17)10-3-5-11(14)6-4-10/h3-6,9,12,17H,7-8H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-methylsulfanylpropan-2-yl)urea?
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-methylsulfanylpropan-2-yl)urea has a molecular weight of 302.83 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-methylsulfanylpropan-2-yl)urea is sourced from PubChem (CID 111434478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).