propane-1,1,3-triol;urea

C4H12N2O4 — CID 174547822

IUPACpropane-1,1,3-triol;urea
SMILESNC(N)=O.OCCC(O)O
InChIInChI=1S/C3H8O3.CH4N2O/c4-2-1-3(5)6;2-1(3)4/h3-6H,1-2H2;(H4,2,3,4)
InChIKeyJZURZQKXGXYGDU-UHFFFAOYSA-N
MW152.15 g/mol
LogP-2.30
Rot. Bonds2

About propane-1,1,3-triol;urea

propane-1,1,3-triol;urea (PubChem CID 174547822) has the molecular formula C4H12N2O4 and a molecular weight of 152.15 g/mol. Its IUPAC name is propane-1,1,3-triol;urea.

Molecular Properties

Compound Namepropane-1,1,3-triol;urea
PubChem CID174547822
Molecular FormulaC4H12N2O4
Molecular Weight152.15 g/mol
Exact Mass152.08
IUPAC Namepropane-1,1,3-triol;urea
SMILESNC(N)=O.OCCC(O)O
InChIInChI=1S/C3H8O3.CH4N2O/c4-2-1-3(5)6;2-1(3)4/h3-6H,1-2H2;(H4,2,3,4)
InChIKeyJZURZQKXGXYGDU-UHFFFAOYSA-N
XLogP-2.30
TPSA129.80 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 5-2.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dihydroxypentanamide
CID 90721259
2-(2-hydroxyethyl)propanediamide
CID 55288793
trihydroxy(hydroxymethyl)phosphanium;urea;chloride
CID 118387771
(2R)-4-hydroxy-2-methylbutanamide
CID 89453282
hexane-1,1,4,6-tetrol
CID 56633159
propane-1,2,3-triol;urea;hydrate
CID 174420698
2,4-dihydroxybutaneperoxoic acid
CID 175057595
3-amino-5-hydroxypentanamide
CID 154064496
(2S,3R)-2,5-dihydroxy-3-methylpentanoic acid
CID 55300753
diamino(113C)methanone
CID 636363
2-(2-hydroxyethyl)pentanediamide
CID 23104502
3,3-dihydroxypropyl hydrogen carbonate
CID 123387402

Frequently Asked Questions

What is the IUPAC name of propane-1,1,3-triol;urea?
The IUPAC name of propane-1,1,3-triol;urea (CID 174547822) is propane-1,1,3-triol;urea.
What is the SMILES notation for propane-1,1,3-triol;urea?
The canonical SMILES for propane-1,1,3-triol;urea is NC(N)=O.OCCC(O)O.
What is the InChIKey of propane-1,1,3-triol;urea?
The InChIKey is JZURZQKXGXYGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3.CH4N2O/c4-2-1-3(5)6;2-1(3)4/h3-6H,1-2H2;(H4,2,3,4).
What are the key properties of propane-1,1,3-triol;urea?
propane-1,1,3-triol;urea has a molecular weight of 152.15 g/mol, XLogP of -2.30, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,1,3-triol;urea is sourced from PubChem (CID 174547822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).