bis(1,3-bis(hydroxymethyl)urea);hydroxymethylurea;methane

C10H30N6O8 — CID 158808417

IUPACbis(1,3-bis(hydroxymethyl)urea);hydroxymethylurea;methane
SMILESC.C.NC(=O)NCO.O=C(NCO)NCO.O=C(NCO)NCO
InChIInChI=1S/2C3H8N2O3.C2H6N2O2.2CH4/c2*6-1-4-3(8)5-2-7;3-2(6)4-1-5;;/h2*6-7H,1-2H2,(H2,4,5,8);5H,1H2,(H3,3,4,6);2*1H4
InChIKeyIUJIHUBKIAXWBZ-UHFFFAOYSA-N
MW362.38 g/mol
LogP-3.75
Rot. Bonds5

About bis(1,3-bis(hydroxymethyl)urea);hydroxymethylurea;methane

bis(1,3-bis(hydroxymethyl)urea);hydroxymethylurea;methane (PubChem CID 158808417) has the molecular formula C10H30N6O8 and a molecular weight of 362.38 g/mol. Its IUPAC name is bis(1,3-bis(hydroxymethyl)urea);hydroxymethylurea;methane.

Molecular Properties

Compound Namebis(1,3-bis(hydroxymethyl)urea);hydroxymethylurea;methane
PubChem CID158808417
Molecular FormulaC10H30N6O8
Molecular Weight362.38 g/mol
Exact Mass362.21
IUPAC Namebis(1,3-bis(hydroxymethyl)urea);hydroxymethylurea;methane
SMILESC.C.NC(=O)NCO.O=C(NCO)NCO.O=C(NCO)NCO
InChIInChI=1S/2C3H8N2O3.C2H6N2O2.2CH4/c2*6-1-4-3(8)5-2-7;3-2(6)4-1-5;;/h2*6-7H,1-2H2,(H2,4,5,8);5H,1H2,(H3,3,4,6);2*1H4
InChIKeyIUJIHUBKIAXWBZ-UHFFFAOYSA-N
XLogP-3.75
TPSA238.53 Ų
H-Bond Donors11
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.38
LogP ≤ 5-3.75
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(hydroxymethyl)urea;hydrate
CID 139703272
(hydroxymethylcarbamoylamino)methylphosphanium chloride
CID 157403401
1-[[bis(2-hydroxyethyl)amino]methyl]-3-(hydroxymethyl)urea
CID 163829356
1,3-bis(hydroxymethyl)urea;hexanedioic acid
CID 157354284
2-(carbamoylamino)acetic acid
CID 87288569
2-hydroxyethylurea;iron
CID 174789558
ethane;2-hydroxyethylurea
CID 144763401
1,3-bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-bis(hydroxymethyl)urea;2-chloro-N-(hydroxymethyl)acetamide;hydroxymethylurea
CID 158962979
1,3-bis(hydroxymethyl)urea;propane-1,2-diol;propane-1,2,3-triol
CID 161356873
2-methylprop-2-enylurea
CID 22226516
[(2R)-2,3-dihydroxypropyl]urea
CID 88558789
(3-methyl-2-oxobutyl)urea
CID 20600814

Frequently Asked Questions

What is the IUPAC name of bis(1,3-bis(hydroxymethyl)urea);hydroxymethylurea;methane?
The IUPAC name of bis(1,3-bis(hydroxymethyl)urea);hydroxymethylurea;methane (CID 158808417) is bis(1,3-bis(hydroxymethyl)urea);hydroxymethylurea;methane.
What is the SMILES notation for bis(1,3-bis(hydroxymethyl)urea);hydroxymethylurea;methane?
The canonical SMILES for bis(1,3-bis(hydroxymethyl)urea);hydroxymethylurea;methane is C.C.NC(=O)NCO.O=C(NCO)NCO.O=C(NCO)NCO.
What is the InChIKey of bis(1,3-bis(hydroxymethyl)urea);hydroxymethylurea;methane?
The InChIKey is IUJIHUBKIAXWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H8N2O3.C2H6N2O2.2CH4/c2*6-1-4-3(8)5-2-7;3-2(6)4-1-5;;/h2*6-7H,1-2H2,(H2,4,5,8);5H,1H2,(H3,3,4,6);2*1H4.
What are the key properties of bis(1,3-bis(hydroxymethyl)urea);hydroxymethylurea;methane?
bis(1,3-bis(hydroxymethyl)urea);hydroxymethylurea;methane has a molecular weight of 362.38 g/mol, XLogP of -3.75, 5 rotatable bonds, 11 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-bis(hydroxymethyl)urea);hydroxymethylurea;methane is sourced from PubChem (CID 158808417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).