1-(1-hydroxy-4-methylpentan-3-yl)-3-(2-phenylsulfanylpropyl)urea

C16H26N2O2S — CID 111508829

IUPAC1-(1-hydroxy-4-methylpentan-3-yl)-3-(2-phenylsulfanylpropyl)urea
SMILESCC(CNC(=O)NC(CCO)C(C)C)Sc1ccccc1
InChIInChI=1S/C16H26N2O2S/c1-12(2)15(9-10-19)18-16(20)17-11-13(3)21-14-7-5-4-6-8-14/h4-8,12-13,15,19H,9-11H2,1-3H3,(H2,17,18,20)
InChIKeyFLQYBBZIOANLDX-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.87
Rot. Bonds8

About 1-(1-hydroxy-4-methylpentan-3-yl)-3-(2-phenylsulfanylpropyl)urea

1-(1-hydroxy-4-methylpentan-3-yl)-3-(2-phenylsulfanylpropyl)urea (PubChem CID 111508829) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-(1-hydroxy-4-methylpentan-3-yl)-3-(2-phenylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-(1-hydroxy-4-methylpentan-3-yl)-3-(2-phenylsulfanylpropyl)urea
PubChem CID111508829
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name1-(1-hydroxy-4-methylpentan-3-yl)-3-(2-phenylsulfanylpropyl)urea
SMILESCC(CNC(=O)NC(CCO)C(C)C)Sc1ccccc1
InChIInChI=1S/C16H26N2O2S/c1-12(2)15(9-10-19)18-16(20)17-11-13(3)21-14-7-5-4-6-8-14/h4-8,12-13,15,19H,9-11H2,1-3H3,(H2,17,18,20)
InChIKeyFLQYBBZIOANLDX-UHFFFAOYSA-N
XLogP2.87
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-4-methylpentan-3-yl)-3-(2-phenylsulfanylpropyl)urea?
The IUPAC name of 1-(1-hydroxy-4-methylpentan-3-yl)-3-(2-phenylsulfanylpropyl)urea (CID 111508829) is 1-(1-hydroxy-4-methylpentan-3-yl)-3-(2-phenylsulfanylpropyl)urea.
What is the SMILES notation for 1-(1-hydroxy-4-methylpentan-3-yl)-3-(2-phenylsulfanylpropyl)urea?
The canonical SMILES for 1-(1-hydroxy-4-methylpentan-3-yl)-3-(2-phenylsulfanylpropyl)urea is CC(CNC(=O)NC(CCO)C(C)C)Sc1ccccc1.
What is the InChIKey of 1-(1-hydroxy-4-methylpentan-3-yl)-3-(2-phenylsulfanylpropyl)urea?
The InChIKey is FLQYBBZIOANLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-12(2)15(9-10-19)18-16(20)17-11-13(3)21-14-7-5-4-6-8-14/h4-8,12-13,15,19H,9-11H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(1-hydroxy-4-methylpentan-3-yl)-3-(2-phenylsulfanylpropyl)urea?
1-(1-hydroxy-4-methylpentan-3-yl)-3-(2-phenylsulfanylpropyl)urea has a molecular weight of 310.46 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-4-methylpentan-3-yl)-3-(2-phenylsulfanylpropyl)urea is sourced from PubChem (CID 111508829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).