1-[4-(1-hydroxyethyl)phenyl]-3-(thiolan-3-ylmethyl)urea

C14H20N2O2S — CID 107298006

IUPAC1-[4-(1-hydroxyethyl)phenyl]-3-(thiolan-3-ylmethyl)urea
SMILESCC(O)c1ccc(NC(=O)NCC2CCSC2)cc1
InChIInChI=1S/C14H20N2O2S/c1-10(17)12-2-4-13(5-3-12)16-14(18)15-8-11-6-7-19-9-11/h2-5,10-11,17H,6-9H2,1H3,(H2,15,16,18)
InChIKeyHCTGXNLKXYJIEC-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.61
Rot. Bonds4

About 1-[4-(1-hydroxyethyl)phenyl]-3-(thiolan-3-ylmethyl)urea

1-[4-(1-hydroxyethyl)phenyl]-3-(thiolan-3-ylmethyl)urea (PubChem CID 107298006) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[4-(1-hydroxyethyl)phenyl]-3-(thiolan-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(1-hydroxyethyl)phenyl]-3-(thiolan-3-ylmethyl)urea
PubChem CID107298006
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-[4-(1-hydroxyethyl)phenyl]-3-(thiolan-3-ylmethyl)urea
SMILESCC(O)c1ccc(NC(=O)NCC2CCSC2)cc1
InChIInChI=1S/C14H20N2O2S/c1-10(17)12-2-4-13(5-3-12)16-14(18)15-8-11-6-7-19-9-11/h2-5,10-11,17H,6-9H2,1H3,(H2,15,16,18)
InChIKeyHCTGXNLKXYJIEC-UHFFFAOYSA-N
XLogP2.61
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Urea, N-[4-(1-hydroxy-1-methylethyl)phenyl]-N'-methyl-
CID 9543259
1-(2-(4-(Dimethylamino)phenyl)-2-hydroxyethyl)-3-(3-phenylpropyl)urea
CID 71803758
1-[3-[4-(Dimethylamino)phenyl]propyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 72005028
1-[3-[4-(Dimethylamino)phenyl]propyl]-3-(2-hydroxy-2-thiophen-2-ylethyl)urea
CID 72006381
1-Methyl-3-[3-(2-methyl-1,3-oxathiolan-2-yl)phenyl]urea
CID 342191
1-[4-(Hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 113463015
1-[4-(cyclopentyloxymethyl)phenyl]-3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]urea
CID 164631490
1-Methyl-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]urea
CID 130296411
1-[2-(4-Fluorophenyl)-2-hydroxyethyl]-1-methyl-3-[3-(methylsulfanylmethyl)phenyl]urea
CID 56792870
3-[4-(1-Hydroxyethyl)phenyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea
CID 61341066
1-[4-(1-Hydroxyethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 61347612
1-[(4-Fluorophenyl)methyl]-3-[4-(1-hydroxyethyl)phenyl]urea
CID 61347985

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-hydroxyethyl)phenyl]-3-(thiolan-3-ylmethyl)urea?
The IUPAC name of 1-[4-(1-hydroxyethyl)phenyl]-3-(thiolan-3-ylmethyl)urea (CID 107298006) is 1-[4-(1-hydroxyethyl)phenyl]-3-(thiolan-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(1-hydroxyethyl)phenyl]-3-(thiolan-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(1-hydroxyethyl)phenyl]-3-(thiolan-3-ylmethyl)urea is CC(O)c1ccc(NC(=O)NCC2CCSC2)cc1.
What is the InChIKey of 1-[4-(1-hydroxyethyl)phenyl]-3-(thiolan-3-ylmethyl)urea?
The InChIKey is HCTGXNLKXYJIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-10(17)12-2-4-13(5-3-12)16-14(18)15-8-11-6-7-19-9-11/h2-5,10-11,17H,6-9H2,1H3,(H2,15,16,18).
What are the key properties of 1-[4-(1-hydroxyethyl)phenyl]-3-(thiolan-3-ylmethyl)urea?
1-[4-(1-hydroxyethyl)phenyl]-3-(thiolan-3-ylmethyl)urea has a molecular weight of 280.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-hydroxyethyl)phenyl]-3-(thiolan-3-ylmethyl)urea is sourced from PubChem (CID 107298006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).