1,3-bis(hydroxymethyl)urea;hydrate

C3H10N2O4 — CID 139703272

IUPAC1,3-bis(hydroxymethyl)urea;hydrate
SMILESO.O=C(NCO)NCO
InChIInChI=1S/C3H8N2O3.H2O/c6-1-4-3(8)5-2-7;/h6-7H,1-2H2,(H2,4,5,8);1H2
InChIKeyNVTVMLOODCECCB-UHFFFAOYSA-N
MW138.12 g/mol
LogP-2.64
Rot. Bonds2

About 1,3-bis(hydroxymethyl)urea;hydrate

1,3-bis(hydroxymethyl)urea;hydrate (PubChem CID 139703272) has the molecular formula C3H10N2O4 and a molecular weight of 138.12 g/mol. Its IUPAC name is 1,3-bis(hydroxymethyl)urea;hydrate.

Molecular Properties

Compound Name1,3-bis(hydroxymethyl)urea;hydrate
PubChem CID139703272
Molecular FormulaC3H10N2O4
Molecular Weight138.12 g/mol
Exact Mass138.06
IUPAC Name1,3-bis(hydroxymethyl)urea;hydrate
SMILESO.O=C(NCO)NCO
InChIInChI=1S/C3H8N2O3.H2O/c6-1-4-3(8)5-2-7;/h6-7H,1-2H2,(H2,4,5,8);1H2
InChIKeyNVTVMLOODCECCB-UHFFFAOYSA-N
XLogP-2.64
TPSA113.09 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 5-2.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-bis(hydroxymethyl)urea;hydrate with MolForge

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

Launch Full Analysis

Related Compounds

(hydroxymethylcarbamoylamino)methylphosphanium chloride
CID 157403401
bis(1,3-bis(hydroxymethyl)urea);hydroxymethylurea;methane
CID 158808417
1,3-bis(hydroxymethyl)urea;hexanedioic acid
CID 157354284
N-(hydroxymethyl)carbamoyl chloride;hydrate
CID 173432235
1,3-bis(hydroxymethyl)urea;propane-1,2-diol;propane-1,2,3-triol
CID 161356873
1-[[bis(2-hydroxyethyl)amino]methyl]-3-(hydroxymethyl)urea
CID 163829356
1-[3-(dimethylamino)propyl]-3-(hydroxymethyl)urea
CID 19885771
CID 58589580
CID 58589580
ethene;N-(hydroxymethyl)prop-2-enamide
CID 88605914
2,3-dihydroxy-N,N'-bis(hydroxymethyl)butanediamide
CID 5088002
N-methyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]acetamide
CID 144980882
2,2-dichloro-N-(hydroxymethyl)acetamide
CID 12832764

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(hydroxymethyl)urea;hydrate?
The IUPAC name of 1,3-bis(hydroxymethyl)urea;hydrate (CID 139703272) is 1,3-bis(hydroxymethyl)urea;hydrate.
What is the SMILES notation for 1,3-bis(hydroxymethyl)urea;hydrate?
The canonical SMILES for 1,3-bis(hydroxymethyl)urea;hydrate is O.O=C(NCO)NCO.
What is the InChIKey of 1,3-bis(hydroxymethyl)urea;hydrate?
The InChIKey is NVTVMLOODCECCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N2O3.H2O/c6-1-4-3(8)5-2-7;/h6-7H,1-2H2,(H2,4,5,8);1H2.
What are the key properties of 1,3-bis(hydroxymethyl)urea;hydrate?
1,3-bis(hydroxymethyl)urea;hydrate has a molecular weight of 138.12 g/mol, XLogP of -2.64, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(hydroxymethyl)urea;hydrate is sourced from PubChem (CID 139703272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).