(2-cyanobutanoylamino)urea

C6H10N4O2 — CID 14198973

IUPAC(2-cyanobutanoylamino)urea
SMILESCCC(C#N)C(=O)NNC(N)=O
InChIInChI=1S/C6H10N4O2/c1-2-4(3-7)5(11)9-10-6(8)12/h4H,2H2,1H3,(H,9,11)(H3,8,10,12)
InChIKeyUSAPCDVVNRJTGV-UHFFFAOYSA-N
MW170.17 g/mol
LogP-0.76
Rot. Bonds2

About (2-cyanobutanoylamino)urea

(2-cyanobutanoylamino)urea (PubChem CID 14198973) has the molecular formula C6H10N4O2 and a molecular weight of 170.17 g/mol. Its IUPAC name is (2-cyanobutanoylamino)urea.

Molecular Properties

Compound Name(2-cyanobutanoylamino)urea
PubChem CID14198973
Molecular FormulaC6H10N4O2
Molecular Weight170.17 g/mol
Exact Mass170.08
IUPAC Name(2-cyanobutanoylamino)urea
SMILESCCC(C#N)C(=O)NNC(N)=O
InChIInChI=1S/C6H10N4O2/c1-2-4(3-7)5(11)9-10-6(8)12/h4H,2H2,1H3,(H,9,11)(H3,8,10,12)
InChIKeyUSAPCDVVNRJTGV-UHFFFAOYSA-N
XLogP-0.76
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-hexan-2-ylbutanamide
CID 62199313
2-cyano-N-(6-hydroxyhexyl)butanamide
CID 107853067
2-cyano-N-[2-(2-hydroxyethoxy)ethyl]butanamide
CID 62499294
2-cyano-N-(1,1-dioxothietan-3-yl)butanamide
CID 130820222
propan-2-yl 2-cyanobutanoate
CID 14919504
2-cyano-N-(3-hydroxyphenyl)butanamide
CID 107857394
2-cyano-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 62641160
N-(4-bromophenyl)-2-cyanobutanamide
CID 55207882
(2-methylpropanoylamino)urea
CID 60704517
prop-2-enyl 2-cyanobutanoate
CID 88802392
(2R)-2-cyano-N-[(1R)-1-phenylethyl]butanamide
CID 94010231
2-cyano-N-(2-phenylethyl)butanamide
CID 55207760

Frequently Asked Questions

What is the IUPAC name of (2-cyanobutanoylamino)urea?
The IUPAC name of (2-cyanobutanoylamino)urea (CID 14198973) is (2-cyanobutanoylamino)urea.
What is the SMILES notation for (2-cyanobutanoylamino)urea?
The canonical SMILES for (2-cyanobutanoylamino)urea is CCC(C#N)C(=O)NNC(N)=O.
What is the InChIKey of (2-cyanobutanoylamino)urea?
The InChIKey is USAPCDVVNRJTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2/c1-2-4(3-7)5(11)9-10-6(8)12/h4H,2H2,1H3,(H,9,11)(H3,8,10,12).
What are the key properties of (2-cyanobutanoylamino)urea?
(2-cyanobutanoylamino)urea has a molecular weight of 170.17 g/mol, XLogP of -0.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanobutanoylamino)urea is sourced from PubChem (CID 14198973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).