1,1,3-tris(hydroxymethyl)-3-methylurea

C5H12N2O4 — CID 18402774

IUPAC1,1,3-tris(hydroxymethyl)-3-methylurea
SMILESCN(CO)C(=O)N(CO)CO
InChIInChI=1S/C5H12N2O4/c1-6(2-8)5(11)7(3-9)4-10/h8-10H,2-4H2,1H3
InChIKeyYGBHIEPQCBCVDV-UHFFFAOYSA-N
MW164.16 g/mol
LogP-1.81
Rot. Bonds3

About 1,1,3-tris(hydroxymethyl)-3-methylurea

1,1,3-tris(hydroxymethyl)-3-methylurea (PubChem CID 18402774) has the molecular formula C5H12N2O4 and a molecular weight of 164.16 g/mol. Its IUPAC name is 1,1,3-tris(hydroxymethyl)-3-methylurea.

Molecular Properties

Compound Name1,1,3-tris(hydroxymethyl)-3-methylurea
PubChem CID18402774
Molecular FormulaC5H12N2O4
Molecular Weight164.16 g/mol
Exact Mass164.08
IUPAC Name1,1,3-tris(hydroxymethyl)-3-methylurea
SMILESCN(CO)C(=O)N(CO)CO
InChIInChI=1S/C5H12N2O4/c1-6(2-8)5(11)7(3-9)4-10/h8-10H,2-4H2,1H3
InChIKeyYGBHIEPQCBCVDV-UHFFFAOYSA-N
XLogP-1.81
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,3-tris(hydroxymethyl)-3-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,3-tris(hydroxymethyl)-3-methylurea?
The IUPAC name of 1,1,3-tris(hydroxymethyl)-3-methylurea (CID 18402774) is 1,1,3-tris(hydroxymethyl)-3-methylurea.
What is the SMILES notation for 1,1,3-tris(hydroxymethyl)-3-methylurea?
The canonical SMILES for 1,1,3-tris(hydroxymethyl)-3-methylurea is CN(CO)C(=O)N(CO)CO.
What is the InChIKey of 1,1,3-tris(hydroxymethyl)-3-methylurea?
The InChIKey is YGBHIEPQCBCVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O4/c1-6(2-8)5(11)7(3-9)4-10/h8-10H,2-4H2,1H3.
What are the key properties of 1,1,3-tris(hydroxymethyl)-3-methylurea?
1,1,3-tris(hydroxymethyl)-3-methylurea has a molecular weight of 164.16 g/mol, XLogP of -1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-tris(hydroxymethyl)-3-methylurea is sourced from PubChem (CID 18402774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).