1-carbamimidoyl-1,3,3-tris(hydroxymethyl)urea

C5H12N4O4 — CID 156855314

IUPAC1-carbamimidoyl-1,3,3-tris(hydroxymethyl)urea
SMILES[H]/N=C(\N)N(CO)C(=O)N(CO)CO
InChIInChI=1S/C5H12N4O4/c6-4(7)9(3-12)5(13)8(1-10)2-11/h10-12H,1-3H2,(H3,6,7)
InChIKeyOECBOQICSJYJIN-UHFFFAOYSA-N
MW192.17 g/mol
LogP-2.55
Rot. Bonds3

About 1-carbamimidoyl-1,3,3-tris(hydroxymethyl)urea

1-carbamimidoyl-1,3,3-tris(hydroxymethyl)urea (PubChem CID 156855314) has the molecular formula C5H12N4O4 and a molecular weight of 192.17 g/mol. Its IUPAC name is 1-carbamimidoyl-1,3,3-tris(hydroxymethyl)urea.

Molecular Properties

Compound Name1-carbamimidoyl-1,3,3-tris(hydroxymethyl)urea
PubChem CID156855314
Molecular FormulaC5H12N4O4
Molecular Weight192.17 g/mol
Exact Mass192.09
IUPAC Name1-carbamimidoyl-1,3,3-tris(hydroxymethyl)urea
SMILES[H]/N=C(\N)N(CO)C(=O)N(CO)CO
InChIInChI=1S/C5H12N4O4/c6-4(7)9(3-12)5(13)8(1-10)2-11/h10-12H,1-3H2,(H3,6,7)
InChIKeyOECBOQICSJYJIN-UHFFFAOYSA-N
XLogP-2.55
TPSA134.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-2.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,3-diamino-1,3-dicarbamimidoylurea
CID 174816814
2-[carbamimidoyl(2-oxopropyl)amino]acetic acid
CID 118322379
2-[carbamimidoyl(methyl)amino]acetic acid;chromium
CID 174525318
ethane;1-methyl-1-(2-oxopropyl)guanidine
CID 143126704
2-[carbamimidoyl(methyl)amino]acetic acid;carbonic acid
CID 87214776
potassium;2-[carbamimidoyl(methyl)amino]acetic acid;hydride
CID 173111942
2-[carbamimidoyl(prop-2-enyl)amino]acetyl chloride
CID 88833013
2-[carbamimidoyl(methyl)amino]acetic acid;propanedioic acid
CID 139530070
2-[carbamimidoyl(methyl)amino]acetic acid;formic acid
CID 10285829
N-carbamimidoyl-N-ethylbenzamide
CID 138105289
tert-butyl N-(2-aminoethyl)-N-carbamimidoylcarbamate
CID 23513566
1-ethenyl-1,3,3-tris(hydroxymethyl)urea
CID 154134993

Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoyl-1,3,3-tris(hydroxymethyl)urea?
The IUPAC name of 1-carbamimidoyl-1,3,3-tris(hydroxymethyl)urea (CID 156855314) is 1-carbamimidoyl-1,3,3-tris(hydroxymethyl)urea.
What is the SMILES notation for 1-carbamimidoyl-1,3,3-tris(hydroxymethyl)urea?
The canonical SMILES for 1-carbamimidoyl-1,3,3-tris(hydroxymethyl)urea is [H]/N=C(\N)N(CO)C(=O)N(CO)CO.
What is the InChIKey of 1-carbamimidoyl-1,3,3-tris(hydroxymethyl)urea?
The InChIKey is OECBOQICSJYJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N4O4/c6-4(7)9(3-12)5(13)8(1-10)2-11/h10-12H,1-3H2,(H3,6,7).
What are the key properties of 1-carbamimidoyl-1,3,3-tris(hydroxymethyl)urea?
1-carbamimidoyl-1,3,3-tris(hydroxymethyl)urea has a molecular weight of 192.17 g/mol, XLogP of -2.55, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-1,3,3-tris(hydroxymethyl)urea is sourced from PubChem (CID 156855314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).