1-(2-hydroxy-2-thiophen-2-ylethyl)-3-(oxan-4-yl)urea

C12H18N2O3S — CID 75372789

IUPAC1-(2-hydroxy-2-thiophen-2-ylethyl)-3-(oxan-4-yl)urea
SMILESO=C(NCC(O)c1cccs1)NC1CCOCC1
InChIInChI=1S/C12H18N2O3S/c15-10(11-2-1-7-18-11)8-13-12(16)14-9-3-5-17-6-4-9/h1-2,7,9-10,15H,3-6,8H2,(H2,13,14,16)
InChIKeyCTQYMSWVRPNLFV-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.26
Rot. Bonds4

About 1-(2-hydroxy-2-thiophen-2-ylethyl)-3-(oxan-4-yl)urea

1-(2-hydroxy-2-thiophen-2-ylethyl)-3-(oxan-4-yl)urea (PubChem CID 75372789) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-(2-hydroxy-2-thiophen-2-ylethyl)-3-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-2-thiophen-2-ylethyl)-3-(oxan-4-yl)urea
PubChem CID75372789
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name1-(2-hydroxy-2-thiophen-2-ylethyl)-3-(oxan-4-yl)urea
SMILESO=C(NCC(O)c1cccs1)NC1CCOCC1
InChIInChI=1S/C12H18N2O3S/c15-10(11-2-1-7-18-11)8-13-12(16)14-9-3-5-17-6-4-9/h1-2,7,9-10,15H,3-6,8H2,(H2,13,14,16)
InChIKeyCTQYMSWVRPNLFV-UHFFFAOYSA-N
XLogP1.26
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-thiophen-2-ylethyl)-3-(oxan-4-yl)urea?
The IUPAC name of 1-(2-hydroxy-2-thiophen-2-ylethyl)-3-(oxan-4-yl)urea (CID 75372789) is 1-(2-hydroxy-2-thiophen-2-ylethyl)-3-(oxan-4-yl)urea.
What is the SMILES notation for 1-(2-hydroxy-2-thiophen-2-ylethyl)-3-(oxan-4-yl)urea?
The canonical SMILES for 1-(2-hydroxy-2-thiophen-2-ylethyl)-3-(oxan-4-yl)urea is O=C(NCC(O)c1cccs1)NC1CCOCC1.
What is the InChIKey of 1-(2-hydroxy-2-thiophen-2-ylethyl)-3-(oxan-4-yl)urea?
The InChIKey is CTQYMSWVRPNLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c15-10(11-2-1-7-18-11)8-13-12(16)14-9-3-5-17-6-4-9/h1-2,7,9-10,15H,3-6,8H2,(H2,13,14,16).
What are the key properties of 1-(2-hydroxy-2-thiophen-2-ylethyl)-3-(oxan-4-yl)urea?
1-(2-hydroxy-2-thiophen-2-ylethyl)-3-(oxan-4-yl)urea has a molecular weight of 270.35 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-thiophen-2-ylethyl)-3-(oxan-4-yl)urea is sourced from PubChem (CID 75372789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).