1,3-bis(aminomethyl)urea

C3H10N4O — CID 59550278

IUPAC1,3-bis(aminomethyl)urea
SMILESNCNC(=O)NCN
InChIInChI=1S/C3H10N4O/c4-1-6-3(8)7-2-5/h1-2,4-5H2,(H2,6,7,8)
InChIKeyURNIFRVJVDHFKK-UHFFFAOYSA-N
MW118.14 g/mol
LogP-1.88
Rot. Bonds2

About 1,3-bis(aminomethyl)urea

1,3-bis(aminomethyl)urea (PubChem CID 59550278) has the molecular formula C3H10N4O and a molecular weight of 118.14 g/mol. Its IUPAC name is 1,3-bis(aminomethyl)urea.

Molecular Properties

Compound Name1,3-bis(aminomethyl)urea
PubChem CID59550278
Molecular FormulaC3H10N4O
Molecular Weight118.14 g/mol
Exact Mass118.09
IUPAC Name1,3-bis(aminomethyl)urea
SMILESNCNC(=O)NCN
InChIInChI=1S/C3H10N4O/c4-1-6-3(8)7-2-5/h1-2,4-5H2,(H2,6,7,8)
InChIKeyURNIFRVJVDHFKK-UHFFFAOYSA-N
XLogP-1.88
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.14
LogP ≤ 5-1.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(aminomethyl)urea?
The IUPAC name of 1,3-bis(aminomethyl)urea (CID 59550278) is 1,3-bis(aminomethyl)urea.
What is the SMILES notation for 1,3-bis(aminomethyl)urea?
The canonical SMILES for 1,3-bis(aminomethyl)urea is NCNC(=O)NCN.
What is the InChIKey of 1,3-bis(aminomethyl)urea?
The InChIKey is URNIFRVJVDHFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H10N4O/c4-1-6-3(8)7-2-5/h1-2,4-5H2,(H2,6,7,8).
What are the key properties of 1,3-bis(aminomethyl)urea?
1,3-bis(aminomethyl)urea has a molecular weight of 118.14 g/mol, XLogP of -1.88, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(aminomethyl)urea is sourced from PubChem (CID 59550278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).