1-(2-hydroxy-4-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea

C16H26N2O2S — CID 111453417

IUPAC1-(2-hydroxy-4-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea
SMILESCSCCc1ccc(NC(=O)NCC(O)CC(C)C)cc1
InChIInChI=1S/C16H26N2O2S/c1-12(2)10-15(19)11-17-16(20)18-14-6-4-13(5-7-14)8-9-21-3/h4-7,12,15,19H,8-11H2,1-3H3,(H2,17,18,20)
InChIKeyUZVDOBWQPNMRNO-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.12
Rot. Bonds8

About 1-(2-hydroxy-4-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea

1-(2-hydroxy-4-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea (PubChem CID 111453417) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-(2-hydroxy-4-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-4-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea
PubChem CID111453417
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name1-(2-hydroxy-4-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea
SMILESCSCCc1ccc(NC(=O)NCC(O)CC(C)C)cc1
InChIInChI=1S/C16H26N2O2S/c1-12(2)10-15(19)11-17-16(20)18-14-6-4-13(5-7-14)8-9-21-3/h4-7,12,15,19H,8-11H2,1-3H3,(H2,17,18,20)
InChIKeyUZVDOBWQPNMRNO-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-2-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea
CID 111453418
1-(2-hydroxy-4-methylpentyl)-3-(4-methylsulfinylphenyl)urea
CID 111617527
1-(4-ethoxyphenyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111430929
1-(3-ethylphenyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111431114
1-(2-hydroxy-4-methylpentyl)-3-(3-methylphenyl)urea
CID 110909846
1-(2-hydroxy-4-methylpentyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 111475762
N-(2-hydroxy-4-methylpentyl)-2-(2-phenylethylsulfanyl)acetamide
CID 103771004
1-(1-ethyl-6-oxo-3-pyridinyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 110909824
N-(2-hydroxy-4-methylpentyl)-4-(methylsulfanylmethyl)benzamide
CID 103771543
3-[4-(2-methylsulfanylethylcarbamoylamino)phenyl]propanoic acid
CID 115340942
3-amino-N-[4-(2-methylsulfanylethyl)phenyl]butanamide;hydrochloride
CID 119769613
1-(1-benzylpyrazol-4-yl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111521189

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea?
The IUPAC name of 1-(2-hydroxy-4-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea (CID 111453417) is 1-(2-hydroxy-4-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea.
What is the SMILES notation for 1-(2-hydroxy-4-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea?
The canonical SMILES for 1-(2-hydroxy-4-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea is CSCCc1ccc(NC(=O)NCC(O)CC(C)C)cc1.
What is the InChIKey of 1-(2-hydroxy-4-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea?
The InChIKey is UZVDOBWQPNMRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-12(2)10-15(19)11-17-16(20)18-14-6-4-13(5-7-14)8-9-21-3/h4-7,12,15,19H,8-11H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(2-hydroxy-4-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea?
1-(2-hydroxy-4-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea has a molecular weight of 310.46 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea is sourced from PubChem (CID 111453417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).