1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea

C13H17N3O — CID 47159354

IUPAC1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea
SMILESCC(C)C(C)NC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C13H17N3O/c1-9(2)10(3)15-13(17)16-12-6-4-11(8-14)5-7-12/h4-7,9-10H,1-3H3,(H2,15,16,17)
InChIKeyDYLVAKXZBFIUEE-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.72
Rot. Bonds3

About 1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea

1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea (PubChem CID 47159354) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea
PubChem CID47159354
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea
SMILESCC(C)C(C)NC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C13H17N3O/c1-9(2)10(3)15-13(17)16-12-6-4-11(8-14)5-7-12/h4-7,9-10H,1-3H3,(H2,15,16,17)
InChIKeyDYLVAKXZBFIUEE-UHFFFAOYSA-N
XLogP2.72
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2R)-1-aminopropan-2-yl]-3-(4-cyanophenyl)urea
CID 104877168
1-(5-cyano-2-methylphenyl)-3-[(2S)-3-methylbutan-2-yl]urea
CID 94826096
1-(4-cyanophenyl)-3-pent-4-yn-2-ylurea
CID 115662961
1-[4-(2-cyanophenoxy)phenyl]-3-(3-methylbutan-2-yl)urea
CID 60576984
N-(4-cyanophenyl)-2-sulfanylpropanamide
CID 107021186
1-(3-methylbutan-2-yl)-3-(4-sulfamoylphenyl)urea
CID 47120702
N-(4-cyanophenyl)-N'-propan-2-ylpropanediamide
CID 108940955
1-(4-cyanophenyl)-3-(2-methylpropoxy)urea
CID 112703498
1-(4-cyanophenyl)-3-hex-5-yn-3-ylurea
CID 115662959
1-(4-cyanophenyl)-3-[(1R,2S)-1-morpholin-4-yl-1-phenylpropan-2-yl]urea
CID 51934898
1-(4-cyanophenyl)-3-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]urea
CID 51934899
N-[(4-cyanophenyl)methyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 60506191

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea?
The IUPAC name of 1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea (CID 47159354) is 1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea is CC(C)C(C)NC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea?
The InChIKey is DYLVAKXZBFIUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9(2)10(3)15-13(17)16-12-6-4-11(8-14)5-7-12/h4-7,9-10H,1-3H3,(H2,15,16,17).
What are the key properties of 1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea?
1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea has a molecular weight of 231.30 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea is sourced from PubChem (CID 47159354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).