1-(2-hydroxy-2-thiophen-3-ylethyl)-3-(4-methylsulfanylbutyl)urea

C12H20N2O2S2 — CID 111441096

IUPAC1-(2-hydroxy-2-thiophen-3-ylethyl)-3-(4-methylsulfanylbutyl)urea
SMILESCSCCCCNC(=O)NCC(O)c1ccsc1
InChIInChI=1S/C12H20N2O2S2/c1-17-6-3-2-5-13-12(16)14-8-11(15)10-4-7-18-9-10/h4,7,9,11,15H,2-3,5-6,8H2,1H3,(H2,13,14,16)
InChIKeyCVZPNQVFOAOIRJ-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.22
Rot. Bonds8

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

1-(2-hydroxy-2-thiophen-3-ylethyl)-3-(4-methylsulfanylbutyl)urea (PubChem CID 111441096) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-(4-methylsulfanylbutyl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-2-thiophen-3-ylethyl)-3-(4-methylsulfanylbutyl)urea
PubChem CID111441096
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC Name1-(2-hydroxy-2-thiophen-3-ylethyl)-3-(4-methylsulfanylbutyl)urea
SMILESCSCCCCNC(=O)NCC(O)c1ccsc1
InChIInChI=1S/C12H20N2O2S2/c1-17-6-3-2-5-13-12(16)14-8-11(15)10-4-7-18-9-10/h4,7,9,11,15H,2-3,5-6,8H2,1H3,(H2,13,14,16)
InChIKeyCVZPNQVFOAOIRJ-UHFFFAOYSA-N
XLogP2.22
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxy-2-thiophen-3-ylethyl)-3-propylurea
CID 103686059
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[4-(4-methylpiperidin-1-yl)butyl]urea
CID 111440919
1-(2-ethylbutyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111441023
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[4-(2-methylpiperidin-1-yl)butyl]urea
CID 111440921
6-acetamido-N-(2-hydroxy-2-thiophen-3-ylethyl)hexanamide
CID 103771643
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]urea
CID 111444022
N'-(2-hydroxy-2-thiophen-3-ylethyl)-N-propyloxamide
CID 90496631
2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-N-pentylpropanamide
CID 106434973
N-(2-hydroxy-2-thiophen-3-ylethyl)-2-(methylamino)acetamide
CID 103812170
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-(2-naphthalen-1-ylethyl)urea
CID 111440872
1-(2-cycloheptyloxyethyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111441091
propan-2-yl N-(2-hydroxy-2-thiophen-3-ylethyl)carbamate
CID 106434937

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-(4-methylsulfanylbutyl)urea?
The IUPAC name of 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-(4-methylsulfanylbutyl)urea (CID 111441096) is 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-(4-methylsulfanylbutyl)urea.
What is the SMILES notation for 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-(4-methylsulfanylbutyl)urea?
The canonical SMILES for 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-(4-methylsulfanylbutyl)urea is CSCCCCNC(=O)NCC(O)c1ccsc1.
What is the InChIKey of 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-(4-methylsulfanylbutyl)urea?
The InChIKey is CVZPNQVFOAOIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c1-17-6-3-2-5-13-12(16)14-8-11(15)10-4-7-18-9-10/h4,7,9,11,15H,2-3,5-6,8H2,1H3,(H2,13,14,16).
What are the key properties of 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-(4-methylsulfanylbutyl)urea?
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-(4-methylsulfanylbutyl)urea has a molecular weight of 288.44 g/mol, XLogP of 2.22, 8 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-3-ylethyl)-3-(4-methylsulfanylbutyl)urea is sourced from PubChem (CID 111441096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).