1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea

C17H28N2O2S — CID 111926599

IUPAC1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea
SMILESCCC(C)(CO)NC(=O)Nc1cccc(CSC(C)C)c1C
InChIInChI=1S/C17H28N2O2S/c1-6-17(5,11-20)19-16(21)18-15-9-7-8-14(13(15)4)10-22-12(2)3/h7-9,12,20H,6,10-11H2,1-5H3,(H2,18,19,21)
InChIKeyXTDJHSMWQUZCFX-UHFFFAOYSA-N
MW324.49 g/mol
LogP3.92
Rot. Bonds7

About 1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea

1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea (PubChem CID 111926599) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is 1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea
PubChem CID111926599
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea
SMILESCCC(C)(CO)NC(=O)Nc1cccc(CSC(C)C)c1C
InChIInChI=1S/C17H28N2O2S/c1-6-17(5,11-20)19-16(21)18-15-9-7-8-14(13(15)4)10-22-12(2)3/h7-9,12,20H,6,10-11H2,1-5H3,(H2,18,19,21)
InChIKeyXTDJHSMWQUZCFX-UHFFFAOYSA-N
XLogP3.92
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-2-methylpentyl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea
CID 111475333
1-[1-(hydroxymethyl)cyclopentyl]-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea
CID 111926596
3-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide
CID 119801447
1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]urea
CID 111926481
N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide
CID 119333778
1-(1-hydroxy-2-methylbutan-2-yl)-3-(1-methyl-2-oxo-3-pyridinyl)urea
CID 111754915
N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrazine-2-carboxamide
CID 71999234
1-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119333795
N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 119333784
5-amino-2-methyl-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide;hydrochloride
CID 120635670
1-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-3-[[(3S)-oxan-3-yl]methyl]urea
CID 124607773
1-(1-hydroxy-2-methylpentan-2-yl)-3-(2-methylphenyl)urea
CID 111754129

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea?
The IUPAC name of 1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea (CID 111926599) is 1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea.
What is the SMILES notation for 1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea?
The canonical SMILES for 1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea is CCC(C)(CO)NC(=O)Nc1cccc(CSC(C)C)c1C.
What is the InChIKey of 1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea?
The InChIKey is XTDJHSMWQUZCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-6-17(5,11-20)19-16(21)18-15-9-7-8-14(13(15)4)10-22-12(2)3/h7-9,12,20H,6,10-11H2,1-5H3,(H2,18,19,21).
What are the key properties of 1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea?
1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea has a molecular weight of 324.49 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea is sourced from PubChem (CID 111926599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).