1-(2-hydroxy-2,5-dimethylhexyl)-3-(1-methylsulfanylpropan-2-yl)urea

C13H28N2O2S — CID 111455658

IUPAC1-(2-hydroxy-2,5-dimethylhexyl)-3-(1-methylsulfanylpropan-2-yl)urea
SMILESCSCC(C)NC(=O)NCC(C)(O)CCC(C)C
InChIInChI=1S/C13H28N2O2S/c1-10(2)6-7-13(4,17)9-14-12(16)15-11(3)8-18-5/h10-11,17H,6-9H2,1-5H3,(H2,14,15,16)
InChIKeyHAUCOTUARPQJEB-UHFFFAOYSA-N
MW276.45 g/mol
LogP2.22
Rot. Bonds8

About 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1-methylsulfanylpropan-2-yl)urea

1-(2-hydroxy-2,5-dimethylhexyl)-3-(1-methylsulfanylpropan-2-yl)urea (PubChem CID 111455658) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1-methylsulfanylpropan-2-yl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,5-dimethylhexyl)-3-(1-methylsulfanylpropan-2-yl)urea
PubChem CID111455658
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC Name1-(2-hydroxy-2,5-dimethylhexyl)-3-(1-methylsulfanylpropan-2-yl)urea
SMILESCSCC(C)NC(=O)NCC(C)(O)CCC(C)C
InChIInChI=1S/C13H28N2O2S/c1-10(2)6-7-13(4,17)9-14-12(16)15-11(3)8-18-5/h10-11,17H,6-9H2,1-5H3,(H2,14,15,16)
InChIKeyHAUCOTUARPQJEB-UHFFFAOYSA-N
XLogP2.22
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[(2S)-1-methylsulfanylpropan-2-yl]urea
CID 97326673
1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 111455045
1-tert-butyl-3-(1-methylsulfanylpropan-2-yl)urea
CID 115693458
1-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea
CID 111796846
1-(1-hydroxypropan-2-yl)-3-(1-methylsulfanylpropan-2-yl)urea
CID 111435312
4,4,4-trifluoro-N-(2-hydroxy-2,5-dimethylhexyl)butanamide
CID 111485192
1-benzyl-3-(2-hydroxy-2,5-dimethylhexyl)urea
CID 111450167
1-(2-hydroxy-2,5-dimethylhexyl)-3-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea
CID 111455473
1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 111841005
1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyloxetan-3-yl)methyl]urea
CID 111455496
1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea
CID 111454376
1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea
CID 111508899

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1-methylsulfanylpropan-2-yl)urea?
The IUPAC name of 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1-methylsulfanylpropan-2-yl)urea (CID 111455658) is 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1-methylsulfanylpropan-2-yl)urea.
What is the SMILES notation for 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1-methylsulfanylpropan-2-yl)urea?
The canonical SMILES for 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1-methylsulfanylpropan-2-yl)urea is CSCC(C)NC(=O)NCC(C)(O)CCC(C)C.
What is the InChIKey of 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1-methylsulfanylpropan-2-yl)urea?
The InChIKey is HAUCOTUARPQJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-10(2)6-7-13(4,17)9-14-12(16)15-11(3)8-18-5/h10-11,17H,6-9H2,1-5H3,(H2,14,15,16).
What are the key properties of 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1-methylsulfanylpropan-2-yl)urea?
1-(2-hydroxy-2,5-dimethylhexyl)-3-(1-methylsulfanylpropan-2-yl)urea has a molecular weight of 276.45 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1-methylsulfanylpropan-2-yl)urea is sourced from PubChem (CID 111455658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).