1,3-diamino-1,3-dicarbamimidoylurea

C3H10N8O — CID 174816814

IUPAC1,3-diamino-1,3-dicarbamimidoylurea
SMILES[H]/N=C(\N)N(N)C(=O)N(N)/C(N)=N/[H]
InChIInChI=1S/C3H10N8O/c4-1(5)10(8)3(12)11(9)2(6)7/h8-9H2,(H3,4,5)(H3,6,7)
InChIKeyNACGKNLFUXNHDQ-UHFFFAOYSA-N
MW174.17 g/mol
LogP-2.76
Rot. Bonds

About 1,3-diamino-1,3-dicarbamimidoylurea

1,3-diamino-1,3-dicarbamimidoylurea (PubChem CID 174816814) has the molecular formula C3H10N8O and a molecular weight of 174.17 g/mol. Its IUPAC name is 1,3-diamino-1,3-dicarbamimidoylurea.

Molecular Properties

Compound Name1,3-diamino-1,3-dicarbamimidoylurea
PubChem CID174816814
Molecular FormulaC3H10N8O
Molecular Weight174.17 g/mol
Exact Mass174.10
IUPAC Name1,3-diamino-1,3-dicarbamimidoylurea
SMILES[H]/N=C(\N)N(N)C(=O)N(N)/C(N)=N/[H]
InChIInChI=1S/C3H10N8O/c4-1(5)10(8)3(12)11(9)2(6)7/h8-9H2,(H3,4,5)(H3,6,7)
InChIKeyNACGKNLFUXNHDQ-UHFFFAOYSA-N
XLogP-2.76
TPSA175.33 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500174.17
LogP ≤ 5-2.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-carbamimidoyl-1,3,3-tris(hydroxymethyl)urea
CID 156855314
3-[amino(carbamimidoyl)amino]prop-2-enoic acid
CID 87517406
acetic acid;1-amino-1-ethylguanidine
CID 174864621
2-[amino(carbamimidoyl)amino]propanoic acid
CID 21123865
1-amino-1-[2-[amino(carbamimidoyl)amino]ethyl]guanidine;dihydrochloride
CID 173440460
1-carbamimidoyl-1-(3,4,5-trihydroxyphenyl)urea
CID 18518478
acetyloxymethoxymethanimidate
CID 162078063
calcium;carbamimidate;dichloride
CID 73456692
carbamimidate;palladium;dichloride
CID 102060497
1-amino-1-(2-hydroxyethyl)guanidine
CID 15114687
2-[carbamimidoyl(methyl)amino]acetic acid;chromium
CID 174525318
ethane;1-methyl-1-(2-oxopropyl)guanidine
CID 143126704

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1,3-dicarbamimidoylurea?
The IUPAC name of 1,3-diamino-1,3-dicarbamimidoylurea (CID 174816814) is 1,3-diamino-1,3-dicarbamimidoylurea.
What is the SMILES notation for 1,3-diamino-1,3-dicarbamimidoylurea?
The canonical SMILES for 1,3-diamino-1,3-dicarbamimidoylurea is [H]/N=C(\N)N(N)C(=O)N(N)/C(N)=N/[H].
What is the InChIKey of 1,3-diamino-1,3-dicarbamimidoylurea?
The InChIKey is NACGKNLFUXNHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H10N8O/c4-1(5)10(8)3(12)11(9)2(6)7/h8-9H2,(H3,4,5)(H3,6,7).
What are the key properties of 1,3-diamino-1,3-dicarbamimidoylurea?
1,3-diamino-1,3-dicarbamimidoylurea has a molecular weight of 174.17 g/mol, XLogP of -2.76, 0 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1,3-dicarbamimidoylurea is sourced from PubChem (CID 174816814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).