1-(3-hydroxybutyl)-1-methyl-3-(1-thiophen-3-ylpropan-2-yl)urea

C13H22N2O2S — CID 75429935

IUPAC1-(3-hydroxybutyl)-1-methyl-3-(1-thiophen-3-ylpropan-2-yl)urea
SMILESCC(O)CCN(C)C(=O)NC(C)Cc1ccsc1
InChIInChI=1S/C13H22N2O2S/c1-10(8-12-5-7-18-9-12)14-13(17)15(3)6-4-11(2)16/h5,7,9-11,16H,4,6,8H2,1-3H3,(H,14,17)
InChIKeyFZALFZLGCKCXSU-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.09
Rot. Bonds6

About 1-(3-hydroxybutyl)-1-methyl-3-(1-thiophen-3-ylpropan-2-yl)urea

1-(3-hydroxybutyl)-1-methyl-3-(1-thiophen-3-ylpropan-2-yl)urea (PubChem CID 75429935) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-(3-hydroxybutyl)-1-methyl-3-(1-thiophen-3-ylpropan-2-yl)urea.

Molecular Properties

Compound Name1-(3-hydroxybutyl)-1-methyl-3-(1-thiophen-3-ylpropan-2-yl)urea
PubChem CID75429935
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name1-(3-hydroxybutyl)-1-methyl-3-(1-thiophen-3-ylpropan-2-yl)urea
SMILESCC(O)CCN(C)C(=O)NC(C)Cc1ccsc1
InChIInChI=1S/C13H22N2O2S/c1-10(8-12-5-7-18-9-12)14-13(17)15(3)6-4-11(2)16/h5,7,9-11,16H,4,6,8H2,1-3H3,(H,14,17)
InChIKeyFZALFZLGCKCXSU-UHFFFAOYSA-N
XLogP2.09
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutyl)-1-methyl-3-(1-thiophen-3-ylpropan-2-yl)urea?
The IUPAC name of 1-(3-hydroxybutyl)-1-methyl-3-(1-thiophen-3-ylpropan-2-yl)urea (CID 75429935) is 1-(3-hydroxybutyl)-1-methyl-3-(1-thiophen-3-ylpropan-2-yl)urea.
What is the SMILES notation for 1-(3-hydroxybutyl)-1-methyl-3-(1-thiophen-3-ylpropan-2-yl)urea?
The canonical SMILES for 1-(3-hydroxybutyl)-1-methyl-3-(1-thiophen-3-ylpropan-2-yl)urea is CC(O)CCN(C)C(=O)NC(C)Cc1ccsc1.
What is the InChIKey of 1-(3-hydroxybutyl)-1-methyl-3-(1-thiophen-3-ylpropan-2-yl)urea?
The InChIKey is FZALFZLGCKCXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-10(8-12-5-7-18-9-12)14-13(17)15(3)6-4-11(2)16/h5,7,9-11,16H,4,6,8H2,1-3H3,(H,14,17).
What are the key properties of 1-(3-hydroxybutyl)-1-methyl-3-(1-thiophen-3-ylpropan-2-yl)urea?
1-(3-hydroxybutyl)-1-methyl-3-(1-thiophen-3-ylpropan-2-yl)urea has a molecular weight of 270.40 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutyl)-1-methyl-3-(1-thiophen-3-ylpropan-2-yl)urea is sourced from PubChem (CID 75429935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).