3-(aminomethyl)but-3-enylurea

C6H13N3O — CID 88891423

IUPAC3-(aminomethyl)but-3-enylurea
SMILESC=C(CN)CCNC(N)=O
InChIInChI=1S/C6H13N3O/c1-5(4-7)2-3-9-6(8)10/h1-4,7H2,(H3,8,9,10)
InChIKeyQPUHRILKQHFLDN-UHFFFAOYSA-N
MW143.19 g/mol
LogP-0.44
Rot. Bonds4

About 3-(aminomethyl)but-3-enylurea

3-(aminomethyl)but-3-enylurea (PubChem CID 88891423) has the molecular formula C6H13N3O and a molecular weight of 143.19 g/mol. Its IUPAC name is 3-(aminomethyl)but-3-enylurea.

Molecular Properties

Compound Name3-(aminomethyl)but-3-enylurea
PubChem CID88891423
Molecular FormulaC6H13N3O
Molecular Weight143.19 g/mol
Exact Mass143.11
IUPAC Name3-(aminomethyl)but-3-enylurea
SMILESC=C(CN)CCNC(N)=O
InChIInChI=1S/C6H13N3O/c1-5(4-7)2-3-9-6(8)10/h1-4,7H2,(H3,8,9,10)
InChIKeyQPUHRILKQHFLDN-UHFFFAOYSA-N
XLogP-0.44
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)but-3-enylurea?
The IUPAC name of 3-(aminomethyl)but-3-enylurea (CID 88891423) is 3-(aminomethyl)but-3-enylurea.
What is the SMILES notation for 3-(aminomethyl)but-3-enylurea?
The canonical SMILES for 3-(aminomethyl)but-3-enylurea is C=C(CN)CCNC(N)=O.
What is the InChIKey of 3-(aminomethyl)but-3-enylurea?
The InChIKey is QPUHRILKQHFLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O/c1-5(4-7)2-3-9-6(8)10/h1-4,7H2,(H3,8,9,10).
What are the key properties of 3-(aminomethyl)but-3-enylurea?
3-(aminomethyl)but-3-enylurea has a molecular weight of 143.19 g/mol, XLogP of -0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)but-3-enylurea is sourced from PubChem (CID 88891423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).