1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea

C11H13N3O2 — CID 79023685

IUPAC1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
SMILESC[C@@H](CO)NC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C11H13N3O2/c1-8(7-15)13-11(16)14-10-4-2-3-9(5-10)6-12/h2-5,8,15H,7H2,1H3,(H2,13,14,16)/t8-/m0/s1
InChIKeyHODXNPUASJKYPK-QMMMGPOBSA-N
MW219.24 g/mol
LogP1.06
Rot. Bonds3

About 1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea

1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea (PubChem CID 79023685) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
PubChem CID79023685
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
SMILESC[C@@H](CO)NC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C11H13N3O2/c1-8(7-15)13-11(16)14-10-4-2-3-9(5-10)6-12/h2-5,8,15H,7H2,1H3,(H2,13,14,16)/t8-/m0/s1
InChIKeyHODXNPUASJKYPK-QMMMGPOBSA-N
XLogP1.06
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(3-cyano-4-fluorophenyl)-3-(1-hydroxypropan-2-yl)urea
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CID 115662974
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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea (CID 79023685) is 1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea is C[C@@H](CO)NC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea?
The InChIKey is HODXNPUASJKYPK-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-8(7-15)13-11(16)14-10-4-2-3-9(5-10)6-12/h2-5,8,15H,7H2,1H3,(H2,13,14,16)/t8-/m0/s1.
What are the key properties of 1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea?
1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea has a molecular weight of 219.24 g/mol, XLogP of 1.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea is sourced from PubChem (CID 79023685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).