1-amino-3-propylurea

C4H11N3O — CID 12676227

IUPAC1-amino-3-propylurea
SMILESCCCNC(=O)NN
InChIInChI=1S/C4H11N3O/c1-2-3-6-4(8)7-5/h2-3,5H2,1H3,(H2,6,7,8)
InChIKeyJVQWYTBVNPMEAH-UHFFFAOYSA-N
MW117.15 g/mol
LogP-0.43
Rot. Bonds2

About 1-amino-3-propylurea

1-amino-3-propylurea (PubChem CID 12676227) has the molecular formula C4H11N3O and a molecular weight of 117.15 g/mol. Its IUPAC name is 1-amino-3-propylurea.

Molecular Properties

Compound Name1-amino-3-propylurea
PubChem CID12676227
Molecular FormulaC4H11N3O
Molecular Weight117.15 g/mol
Exact Mass117.09
IUPAC Name1-amino-3-propylurea
SMILESCCCNC(=O)NN
InChIInChI=1S/C4H11N3O/c1-2-3-6-4(8)7-5/h2-3,5H2,1H3,(H2,6,7,8)
InChIKeyJVQWYTBVNPMEAH-UHFFFAOYSA-N
XLogP-0.43
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-propylurea?
The IUPAC name of 1-amino-3-propylurea (CID 12676227) is 1-amino-3-propylurea.
What is the SMILES notation for 1-amino-3-propylurea?
The canonical SMILES for 1-amino-3-propylurea is CCCNC(=O)NN.
What is the InChIKey of 1-amino-3-propylurea?
The InChIKey is JVQWYTBVNPMEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N3O/c1-2-3-6-4(8)7-5/h2-3,5H2,1H3,(H2,6,7,8).
What are the key properties of 1-amino-3-propylurea?
1-amino-3-propylurea has a molecular weight of 117.15 g/mol, XLogP of -0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-propylurea is sourced from PubChem (CID 12676227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).