1-cyanoethylurea

C4H7N3O — CID 61124202

IUPAC1-cyanoethylurea
SMILESCC(C#N)NC(N)=O
InChIInChI=1S/C4H7N3O/c1-3(2-5)7-4(6)8/h3H,1H3,(H3,6,7,8)
InChIKeyYLYPNSSIEICLKZ-UHFFFAOYSA-N
MW113.12 g/mol
LogP-0.43
Rot. Bonds1

About 1-cyanoethylurea

1-cyanoethylurea (PubChem CID 61124202) has the molecular formula C4H7N3O and a molecular weight of 113.12 g/mol. Its IUPAC name is 1-cyanoethylurea.

Molecular Properties

Compound Name1-cyanoethylurea
PubChem CID61124202
Molecular FormulaC4H7N3O
Molecular Weight113.12 g/mol
Exact Mass113.06
IUPAC Name1-cyanoethylurea
SMILESCC(C#N)NC(N)=O
InChIInChI=1S/C4H7N3O/c1-3(2-5)7-4(6)8/h3H,1H3,(H3,6,7,8)
InChIKeyYLYPNSSIEICLKZ-UHFFFAOYSA-N
XLogP-0.43
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl N-[(1S)-1-cyanoethyl]carbamate
CID 130636664
N-(1-cyanoethyl)-3,3-dimethyl-2-oxobutanamide
CID 131085841
N-(1-cyanoethyl)butanamide
CID 61120062
(2-amino-1-cyano-2-sulfanylideneethyl)urea
CID 57346850
N-[(1R)-1-cyanoethyl]-2-(dimethylamino)acetamide
CID 131089479
N-(1-cyanoethyl)-2-methylsulfonylacetamide
CID 62399547
N-[(1R)-1-cyanoethyl]-3,3-difluoro-2,2-dimethylpropanamide
CID 130677855
[1-(carbamoylamino)-2-methylpropyl]urea
CID 22478
methylurea;hydrate
CID 141425619
N-(1-cyanoethyl)piperidine-1-carboxamide
CID 79155449
1-bromo-N-(1-cyanoethyl)cyclopentane-1-carboxamide
CID 131176934
N-[(1S)-1-cyanoethyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 127009504

Frequently Asked Questions

What is the IUPAC name of 1-cyanoethylurea?
The IUPAC name of 1-cyanoethylurea (CID 61124202) is 1-cyanoethylurea.
What is the SMILES notation for 1-cyanoethylurea?
The canonical SMILES for 1-cyanoethylurea is CC(C#N)NC(N)=O.
What is the InChIKey of 1-cyanoethylurea?
The InChIKey is YLYPNSSIEICLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O/c1-3(2-5)7-4(6)8/h3H,1H3,(H3,6,7,8).
What are the key properties of 1-cyanoethylurea?
1-cyanoethylurea has a molecular weight of 113.12 g/mol, XLogP of -0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethylurea is sourced from PubChem (CID 61124202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).