1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea

C9H20N6O5 — CID 89087658

IUPAC1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea
SMILESO=C(NCO)NCCNC(=O)NCCNC(=O)NCO
InChIInChI=1S/C9H20N6O5/c16-5-14-8(19)12-3-1-10-7(18)11-2-4-13-9(20)15-6-17/h16-17H,1-6H2,(H2,10,11,18)(H2,12,14,19)(H2,13,15,20)
InChIKeyCTNVOPGKZMXNAL-UHFFFAOYSA-N
MW292.30 g/mol
LogP-3.22
Rot. Bonds8

About 1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea

1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea (PubChem CID 89087658) has the molecular formula C9H20N6O5 and a molecular weight of 292.30 g/mol. Its IUPAC name is 1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea.

Molecular Properties

Compound Name1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea
PubChem CID89087658
Molecular FormulaC9H20N6O5
Molecular Weight292.30 g/mol
Exact Mass292.15
IUPAC Name1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea
SMILESO=C(NCO)NCCNC(=O)NCCNC(=O)NCO
InChIInChI=1S/C9H20N6O5/c16-5-14-8(19)12-3-1-10-7(18)11-2-4-13-9(20)15-6-17/h16-17H,1-6H2,(H2,10,11,18)(H2,12,14,19)(H2,13,15,20)
InChIKeyCTNVOPGKZMXNAL-UHFFFAOYSA-N
XLogP-3.22
TPSA163.85 Ų
H-Bond Donors8
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.30
LogP ≤ 5-3.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea 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 1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea?
The IUPAC name of 1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea (CID 89087658) is 1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea.
What is the SMILES notation for 1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea?
The canonical SMILES for 1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea is O=C(NCO)NCCNC(=O)NCCNC(=O)NCO.
What is the InChIKey of 1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea?
The InChIKey is CTNVOPGKZMXNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N6O5/c16-5-14-8(19)12-3-1-10-7(18)11-2-4-13-9(20)15-6-17/h16-17H,1-6H2,(H2,10,11,18)(H2,12,14,19)(H2,13,15,20).
What are the key properties of 1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea?
1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea has a molecular weight of 292.30 g/mol, XLogP of -3.22, 8 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(hydroxymethylcarbamoylamino)ethyl]urea is sourced from PubChem (CID 89087658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).