1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-prop-2-enylurea

C8H16N2O4 — CID 87348247

IUPAC1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NC(CO)(CO)CO
InChIInChI=1S/C8H16N2O4/c1-2-3-9-7(14)10-8(4-11,5-12)6-13/h2,11-13H,1,3-6H2,(H2,9,10,14)
InChIKeyYVVSTNROKUIXFK-UHFFFAOYSA-N
MW204.23 g/mol
LogP-1.81
Rot. Bonds6

About 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-prop-2-enylurea

1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-prop-2-enylurea (PubChem CID 87348247) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-prop-2-enylurea
PubChem CID87348247
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Name1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NC(CO)(CO)CO
InChIInChI=1S/C8H16N2O4/c1-2-3-9-7(14)10-8(4-11,5-12)6-13/h2,11-13H,1,3-6H2,(H2,9,10,14)
InChIKeyYVVSTNROKUIXFK-UHFFFAOYSA-N
XLogP-1.81
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-1.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxyethyl)-3-prop-2-enylurea
CID 87694211
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl](113C)prop-2-enamide
CID 10397303
N-(prop-2-enylcarbamoyl)formamide
CID 87901285
1-prop-2-enyl-3-(2,2,2-trifluoroethyl)urea
CID 115575971
1-butyl-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]urea
CID 71398266
2,2,2-trifluoro-N-(prop-2-enylcarbamoyl)acetamide
CID 71671954
2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-N-prop-2-enylpropanamide
CID 107865308
N-(prop-2-enylcarbamoyl)but-3-enamide
CID 87949156
N-[3-(hydroxymethyl)pentan-3-yl]-2-(prop-2-enylamino)acetamide
CID 79278740
1-ethyl-3-(3-ethylhex-5-en-3-yl)urea
CID 170091318
prop-2-enylcarbamic acid;hydrate
CID 173458484
1-prop-2-enyl-3-[2-[2-(prop-2-enylcarbamoylamino)ethenoxy]ethenyl]urea
CID 141341885

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-prop-2-enylurea?
The IUPAC name of 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-prop-2-enylurea (CID 87348247) is 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-prop-2-enylurea?
The canonical SMILES for 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-prop-2-enylurea is C=CCNC(=O)NC(CO)(CO)CO.
What is the InChIKey of 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-prop-2-enylurea?
The InChIKey is YVVSTNROKUIXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4/c1-2-3-9-7(14)10-8(4-11,5-12)6-13/h2,11-13H,1,3-6H2,(H2,9,10,14).
What are the key properties of 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-prop-2-enylurea?
1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-prop-2-enylurea has a molecular weight of 204.23 g/mol, XLogP of -1.81, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-prop-2-enylurea is sourced from PubChem (CID 87348247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).