1-(1-cyanoethyl)-3-naphthalen-1-ylurea

C14H13N3O — CID 54904343

IUPAC1-(1-cyanoethyl)-3-naphthalen-1-ylurea
SMILESCC(C#N)NC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C14H13N3O/c1-10(9-15)16-14(18)17-13-8-4-6-11-5-2-3-7-12(11)13/h2-8,10H,1H3,(H2,16,17,18)
InChIKeyYIMRIRPSRXLZBY-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.87
Rot. Bonds2

About 1-(1-cyanoethyl)-3-naphthalen-1-ylurea

1-(1-cyanoethyl)-3-naphthalen-1-ylurea (PubChem CID 54904343) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 1-(1-cyanoethyl)-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-(1-cyanoethyl)-3-naphthalen-1-ylurea
PubChem CID54904343
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name1-(1-cyanoethyl)-3-naphthalen-1-ylurea
SMILESCC(C#N)NC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C14H13N3O/c1-10(9-15)16-14(18)17-13-8-4-6-11-5-2-3-7-12(11)13/h2-8,10H,1H3,(H2,16,17,18)
InChIKeyYIMRIRPSRXLZBY-UHFFFAOYSA-N
XLogP2.87
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2S)-butan-2-yl]-3-naphthalen-1-ylurea
CID 2241028
1-[(2R)-1-aminopropan-2-yl]-3-naphthalen-1-ylurea
CID 104877165
1-(1-cyanoethyl)-3-(2-methoxyphenyl)urea
CID 60969499
2-(naphthalen-1-ylamino)propanenitrile
CID 57213700
1-(2-hydroxypropyl)-3-naphthalen-1-ylurea
CID 17468556
1-naphthalen-1-yl-3-[2-(naphthalen-1-ylcarbamoylamino)phenyl]urea
CID 177491059
1-naphthalen-1-yl-3-[5-(naphthalen-1-ylcarbamoylamino)naphthalen-1-yl]urea
CID 27190755
(2R)-N-[(2S)-butan-2-yl]-2-(naphthalen-1-ylcarbamoylamino)propanamide
CID 52506002
1-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-naphthalen-1-ylurea
CID 40647880
1-(4-methoxybutan-2-yl)-3-naphthalen-1-ylurea
CID 60615932
2-(naphthalen-1-ylcarbamoylamino)-2-phenylacetic acid
CID 13306003
(2R)-2-(naphthalen-1-ylcarbamoylamino)butanedioic acid
CID 40606625

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanoethyl)-3-naphthalen-1-ylurea?
The IUPAC name of 1-(1-cyanoethyl)-3-naphthalen-1-ylurea (CID 54904343) is 1-(1-cyanoethyl)-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-(1-cyanoethyl)-3-naphthalen-1-ylurea?
The canonical SMILES for 1-(1-cyanoethyl)-3-naphthalen-1-ylurea is CC(C#N)NC(=O)Nc1cccc2ccccc12.
What is the InChIKey of 1-(1-cyanoethyl)-3-naphthalen-1-ylurea?
The InChIKey is YIMRIRPSRXLZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-10(9-15)16-14(18)17-13-8-4-6-11-5-2-3-7-12(11)13/h2-8,10H,1H3,(H2,16,17,18).
What are the key properties of 1-(1-cyanoethyl)-3-naphthalen-1-ylurea?
1-(1-cyanoethyl)-3-naphthalen-1-ylurea has a molecular weight of 239.28 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanoethyl)-3-naphthalen-1-ylurea is sourced from PubChem (CID 54904343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).