1-butan-2-yl-3-(3-cyanophenyl)urea

C12H15N3O — CID 42928067

IUPAC1-butan-2-yl-3-(3-cyanophenyl)urea
SMILESCCC(C)NC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C12H15N3O/c1-3-9(2)14-12(16)15-11-6-4-5-10(7-11)8-13/h4-7,9H,3H2,1-2H3,(H2,14,15,16)
InChIKeyIDCXQEWNMJGKOP-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.48
Rot. Bonds3

About 1-butan-2-yl-3-(3-cyanophenyl)urea

1-butan-2-yl-3-(3-cyanophenyl)urea (PubChem CID 42928067) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-butan-2-yl-3-(3-cyanophenyl)urea.

Molecular Properties

Compound Name1-butan-2-yl-3-(3-cyanophenyl)urea
PubChem CID42928067
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name1-butan-2-yl-3-(3-cyanophenyl)urea
SMILESCCC(C)NC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C12H15N3O/c1-3-9(2)14-12(16)15-11-6-4-5-10(7-11)8-13/h4-7,9H,3H2,1-2H3,(H2,14,15,16)
InChIKeyIDCXQEWNMJGKOP-UHFFFAOYSA-N
XLogP2.48
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 79023685
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CID 108958336
1-(3-cyanophenyl)-3-pent-1-yn-3-ylurea
CID 103578284
1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea
CID 64993876
1-(3-cyanophenyl)-3-hex-5-yn-3-ylurea
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1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
CID 47216352
N-butan-2-yl-3-(3-cyanoanilino)propanamide
CID 109013061
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
N-[(2S)-butan-2-yl]-5-[(3-cyanophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1065125
1-[(2R)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 1376673
2-[(3-cyanophenyl)carbamoylamino]hexanoic acid
CID 43469991
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CID 94817434

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(3-cyanophenyl)urea?
The IUPAC name of 1-butan-2-yl-3-(3-cyanophenyl)urea (CID 42928067) is 1-butan-2-yl-3-(3-cyanophenyl)urea.
What is the SMILES notation for 1-butan-2-yl-3-(3-cyanophenyl)urea?
The canonical SMILES for 1-butan-2-yl-3-(3-cyanophenyl)urea is CCC(C)NC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of 1-butan-2-yl-3-(3-cyanophenyl)urea?
The InChIKey is IDCXQEWNMJGKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-3-9(2)14-12(16)15-11-6-4-5-10(7-11)8-13/h4-7,9H,3H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-butan-2-yl-3-(3-cyanophenyl)urea?
1-butan-2-yl-3-(3-cyanophenyl)urea has a molecular weight of 217.27 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(3-cyanophenyl)urea is sourced from PubChem (CID 42928067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).