carbamoylurea;propane-1,1-diol

C5H13N3O4 — CID 174530984

IUPACcarbamoylurea;propane-1,1-diol
SMILESCCC(O)O.NC(=O)NC(N)=O
InChIInChI=1S/C3H8O2.C2H5N3O2/c1-2-3(4)5;3-1(6)5-2(4)7/h3-5H,2H2,1H3;(H5,3,4,5,6,7)
InChIKeyJNEUQFRQBUTWMY-UHFFFAOYSA-N
MW179.18 g/mol
LogP-1.56
Rot. Bonds1

About carbamoylurea;propane-1,1-diol

carbamoylurea;propane-1,1-diol (PubChem CID 174530984) has the molecular formula C5H13N3O4 and a molecular weight of 179.18 g/mol. Its IUPAC name is carbamoylurea;propane-1,1-diol.

Molecular Properties

Compound Namecarbamoylurea;propane-1,1-diol
PubChem CID174530984
Molecular FormulaC5H13N3O4
Molecular Weight179.18 g/mol
Exact Mass179.09
IUPAC Namecarbamoylurea;propane-1,1-diol
SMILESCCC(O)O.NC(=O)NC(N)=O
InChIInChI=1S/C3H8O2.C2H5N3O2/c1-2-3(4)5;3-1(6)5-2(4)7/h3-5H,2H2,1H3;(H5,3,4,5,6,7)
InChIKeyJNEUQFRQBUTWMY-UHFFFAOYSA-N
XLogP-1.56
TPSA138.67 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-1.56
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

but-1-ene;carbamoylurea
CID 174833277
carbamoylurea;fluoroform
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ethanamine;propane-1,1-diol
CID 90422212
(2R)-2-bromo-N-carbamoyl-3-ethylpentanamide
CID 2402100
methane;propane-1,1-diol
CID 157390682
N-carbamoyl-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 103705800
molecular iodine;propane-1,1-diol
CID 141479363
carbamoylurea;2-methylhex-2-ene
CID 174255335
(2R)-2-amino-N-carbamoylpentanamide
CID 107570048
[(2Z)-2-(carbamoylamino)-2-hydroxyiminoethyl]-triethylphosphanium chloride
CID 135410023
N-carbamoyl-2-(3-methylpentan-2-ylamino)propanamide
CID 61463420

Frequently Asked Questions

What is the IUPAC name of carbamoylurea;propane-1,1-diol?
The IUPAC name of carbamoylurea;propane-1,1-diol (CID 174530984) is carbamoylurea;propane-1,1-diol.
What is the SMILES notation for carbamoylurea;propane-1,1-diol?
The canonical SMILES for carbamoylurea;propane-1,1-diol is CCC(O)O.NC(=O)NC(N)=O.
What is the InChIKey of carbamoylurea;propane-1,1-diol?
The InChIKey is JNEUQFRQBUTWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2.C2H5N3O2/c1-2-3(4)5;3-1(6)5-2(4)7/h3-5H,2H2,1H3;(H5,3,4,5,6,7).
What are the key properties of carbamoylurea;propane-1,1-diol?
carbamoylurea;propane-1,1-diol has a molecular weight of 179.18 g/mol, XLogP of -1.56, 1 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoylurea;propane-1,1-diol is sourced from PubChem (CID 174530984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).