2-(1-cyanobutan-2-ylamino)ethylurea

C8H16N4O — CID 83112708

IUPAC2-(1-cyanobutan-2-ylamino)ethylurea
SMILESCCC(CC#N)NCCNC(N)=O
InChIInChI=1S/C8H16N4O/c1-2-7(3-4-9)11-5-6-12-8(10)13/h7,11H,2-3,5-6H2,1H3,(H3,10,12,13)
InChIKeyOSSFALVVAMDFRO-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.06
Rot. Bonds6

About 2-(1-cyanobutan-2-ylamino)ethylurea

2-(1-cyanobutan-2-ylamino)ethylurea (PubChem CID 83112708) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-(1-cyanobutan-2-ylamino)ethylurea.

Molecular Properties

Compound Name2-(1-cyanobutan-2-ylamino)ethylurea
PubChem CID83112708
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name2-(1-cyanobutan-2-ylamino)ethylurea
SMILESCCC(CC#N)NCCNC(N)=O
InChIInChI=1S/C8H16N4O/c1-2-7(3-4-9)11-5-6-12-8(10)13/h7,11H,2-3,5-6H2,1H3,(H3,10,12,13)
InChIKeyOSSFALVVAMDFRO-UHFFFAOYSA-N
XLogP-0.06
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1-cyanobutan-2-ylamino)ethyl]-4-methylbenzamide
CID 54880689
3-(2-methoxyethylamino)pentanenitrile
CID 43367995
1-(1-cyanobutan-2-yl)-3-ethylurea
CID 62647071
1-(1-cyanobutan-2-yl)-3-(2-methoxyethyl)urea
CID 75458286
3-cyanopropylurea
CID 62667023
methyl 2-(1-cyanobutan-2-ylamino)-3-methylbutanoate
CID 43452264
3-[3-(dimethylamino)propylamino]pentanenitrile
CID 43368688
2-amino-N-(1-cyanobutan-2-yl)propanamide
CID 62647087
N-[3-(1-cyanobutan-2-ylamino)propyl]-N-ethylmethanesulfonamide
CID 54903442
3-(7-methyloctylamino)pentanenitrile
CID 107815048
methyl 2-(cyanomethyl)butanoate
CID 15312095
2-(butan-2-ylamino)-N-(1-cyanobutan-2-yl)acetamide
CID 62645665

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanobutan-2-ylamino)ethylurea?
The IUPAC name of 2-(1-cyanobutan-2-ylamino)ethylurea (CID 83112708) is 2-(1-cyanobutan-2-ylamino)ethylurea.
What is the SMILES notation for 2-(1-cyanobutan-2-ylamino)ethylurea?
The canonical SMILES for 2-(1-cyanobutan-2-ylamino)ethylurea is CCC(CC#N)NCCNC(N)=O.
What is the InChIKey of 2-(1-cyanobutan-2-ylamino)ethylurea?
The InChIKey is OSSFALVVAMDFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O/c1-2-7(3-4-9)11-5-6-12-8(10)13/h7,11H,2-3,5-6H2,1H3,(H3,10,12,13).
What are the key properties of 2-(1-cyanobutan-2-ylamino)ethylurea?
2-(1-cyanobutan-2-ylamino)ethylurea has a molecular weight of 184.24 g/mol, XLogP of -0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanobutan-2-ylamino)ethylurea is sourced from PubChem (CID 83112708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).