1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylurea

C11H16N2O3 — CID 4056614

IUPAC1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylurea
SMILESCC(CO)(CO)NC(=O)Nc1ccccc1
InChIInChI=1S/C11H16N2O3/c1-11(7-14,8-15)13-10(16)12-9-5-3-2-4-6-9/h2-6,14-15H,7-8H2,1H3,(H2,12,13,16)
InChIKeyNLGYHTMGWVQQIL-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.55
Rot. Bonds4

About 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylurea

1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylurea (PubChem CID 4056614) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylurea.

Molecular Properties

Compound Name1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylurea
PubChem CID4056614
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylurea
SMILESCC(CO)(CO)NC(=O)Nc1ccccc1
InChIInChI=1S/C11H16N2O3/c1-11(7-14,8-15)13-10(16)12-9-5-3-2-4-6-9/h2-6,14-15H,7-8H2,1H3,(H2,12,13,16)
InChIKeyNLGYHTMGWVQQIL-UHFFFAOYSA-N
XLogP0.55
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylthiourea
CID 5081972
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1-(4-tert-butylphenyl)-3-(1-hydroxy-2-methylbutan-2-yl)urea
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1-[(2S)-1-hydroxy-2-phenylbutan-2-yl]-3-phenylurea
CID 95318710
1-(1-methoxy-2-methylpropan-2-yl)-3-phenylurea
CID 71878380
1-(2,6-difluorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)urea
CID 70985257
1-(2-methylbut-3-en-2-yl)-3-phenylurea
CID 14940484
1-(4-bromophenyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea
CID 111754119
1-[dichloro-(phenylcarbamoylamino)methyl]-3-phenylurea
CID 3516475
1-(1-hydroxy-2-methylpentan-2-yl)-3-naphthalen-2-ylurea
CID 111925797
1-(4-chlorophenyl)-3-(1-hydroxy-2-phenylpropan-2-yl)urea
CID 115621952
1-[2-methyl-1-(4-methylphenyl)propan-2-yl]-3-phenylurea
CID 110410273

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylurea?
The IUPAC name of 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylurea (CID 4056614) is 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylurea.
What is the SMILES notation for 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylurea?
The canonical SMILES for 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylurea is CC(CO)(CO)NC(=O)Nc1ccccc1.
What is the InChIKey of 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylurea?
The InChIKey is NLGYHTMGWVQQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-11(7-14,8-15)13-10(16)12-9-5-3-2-4-6-9/h2-6,14-15H,7-8H2,1H3,(H2,12,13,16).
What are the key properties of 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylurea?
1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylurea has a molecular weight of 224.26 g/mol, XLogP of 0.55, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylurea is sourced from PubChem (CID 4056614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).