1,3-bis(hydroxymethyl)-1,3-dimethylurea

C5H12N2O3 — CID 10374592

IUPAC1,3-bis(hydroxymethyl)-1,3-dimethylurea
SMILESCN(CO)C(=O)N(C)CO
InChIInChI=1S/C5H12N2O3/c1-6(3-8)5(10)7(2)4-9/h8-9H,3-4H2,1-2H3
InChIKeyMSISRBNSEDYCOX-UHFFFAOYSA-N
MW148.16 g/mol
LogP-1.13
Rot. Bonds2

About 1,3-bis(hydroxymethyl)-1,3-dimethylurea

1,3-bis(hydroxymethyl)-1,3-dimethylurea (PubChem CID 10374592) has the molecular formula C5H12N2O3 and a molecular weight of 148.16 g/mol. Its IUPAC name is 1,3-bis(hydroxymethyl)-1,3-dimethylurea.

Molecular Properties

Compound Name1,3-bis(hydroxymethyl)-1,3-dimethylurea
PubChem CID10374592
Molecular FormulaC5H12N2O3
Molecular Weight148.16 g/mol
Exact Mass148.08
IUPAC Name1,3-bis(hydroxymethyl)-1,3-dimethylurea
SMILESCN(CO)C(=O)N(C)CO
InChIInChI=1S/C5H12N2O3/c1-6(3-8)5(10)7(2)4-9/h8-9H,3-4H2,1-2H3
InChIKeyMSISRBNSEDYCOX-UHFFFAOYSA-N
XLogP-1.13
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[dimethylcarbamoyl(methyl)amino]acetic acid
CID 43135260
2-[[2-hydroxypropyl(methyl)carbamoyl]-methylamino]acetic acid
CID 62338542
1-ethenyl-3-[hydroxymethyl(methyl)carbamoyl]-1-methylurea
CID 89271029
dimethylaminomethanol;zinc
CID 87991931
2-[diethylcarbamoyl(methyl)amino]-N-ethylacetamide
CID 115618628
1-ethyl-1,3,3-tris(hydroxymethyl)urea
CID 18402780
2-[[2-cyanoethyl(methyl)carbamoyl]-methylamino]acetic acid
CID 43135817
2-[[cyclopentylmethyl(methyl)carbamoyl]-methylamino]acetic acid
CID 63656971
N,N-dimethylacetamide;ethane-1,2-diol
CID 19046924
3-[methyl-[methyl(3-sulfopropyl)carbamoyl]amino]propane-1-sulfonic acid
CID 58598637
1-ethyl-1,3-dimethyl-3-prop-2-enylurea
CID 116657053
N-methyl-N-(2-methylprop-2-enyl)acetamide
CID 115968492

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(hydroxymethyl)-1,3-dimethylurea?
The IUPAC name of 1,3-bis(hydroxymethyl)-1,3-dimethylurea (CID 10374592) is 1,3-bis(hydroxymethyl)-1,3-dimethylurea.
What is the SMILES notation for 1,3-bis(hydroxymethyl)-1,3-dimethylurea?
The canonical SMILES for 1,3-bis(hydroxymethyl)-1,3-dimethylurea is CN(CO)C(=O)N(C)CO.
What is the InChIKey of 1,3-bis(hydroxymethyl)-1,3-dimethylurea?
The InChIKey is MSISRBNSEDYCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O3/c1-6(3-8)5(10)7(2)4-9/h8-9H,3-4H2,1-2H3.
What are the key properties of 1,3-bis(hydroxymethyl)-1,3-dimethylurea?
1,3-bis(hydroxymethyl)-1,3-dimethylurea has a molecular weight of 148.16 g/mol, XLogP of -1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(hydroxymethyl)-1,3-dimethylurea is sourced from PubChem (CID 10374592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).