1,1-diamino-3-propan-2-ylurea

C4H12N4O — CID 174558732

IUPAC1,1-diamino-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(N)N
InChIInChI=1S/C4H12N4O/c1-3(2)7-4(9)8(5)6/h3H,5-6H2,1-2H3,(H,7,9)
InChIKeyGJSHAGVJMUQDGO-UHFFFAOYSA-N
MW132.17 g/mol
LogP-0.85
Rot. Bonds1

About 1,1-diamino-3-propan-2-ylurea

1,1-diamino-3-propan-2-ylurea (PubChem CID 174558732) has the molecular formula C4H12N4O and a molecular weight of 132.17 g/mol. Its IUPAC name is 1,1-diamino-3-propan-2-ylurea.

Molecular Properties

Compound Name1,1-diamino-3-propan-2-ylurea
PubChem CID174558732
Molecular FormulaC4H12N4O
Molecular Weight132.17 g/mol
Exact Mass132.10
IUPAC Name1,1-diamino-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(N)N
InChIInChI=1S/C4H12N4O/c1-3(2)7-4(9)8(5)6/h3H,5-6H2,1-2H3,(H,7,9)
InChIKeyGJSHAGVJMUQDGO-UHFFFAOYSA-N
XLogP-0.85
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.17
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-propan-2-yl-1-(trifluoromethyl)urea
CID 166564956
1-(2-aminoethyl)-1-pentan-3-yl-3-propan-2-ylurea
CID 63766748
1-(2-aminoethyl)-1-cyclobutyl-3-propan-2-ylurea
CID 102874287
benzene;1,1-diphenyl-3-propan-2-ylurea
CID 70614789
propan-2-ylcarbamothioic S-acid
CID 13025506
1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-propan-2-ylurea
CID 76987840
1-(4-aminocyclohexyl)-1-ethyl-3-propan-2-ylurea
CID 79116126
calcium;N-propan-2-ylcarbamothioate;carbamothioate
CID 118002432
(3S)-3-amino-2-oxo-N-propan-2-ylbutanamide
CID 142494367
1-[(4-aminophenyl)methyl]-1-methyl-3-propan-2-ylurea
CID 43458218
1-(4,4-dimethylcyclohexyl)-1-methyl-3-propan-2-ylurea
CID 115686583
cyclopentane;propan-2-ylcarbamic acid
CID 169143516

Frequently Asked Questions

What is the IUPAC name of 1,1-diamino-3-propan-2-ylurea?
The IUPAC name of 1,1-diamino-3-propan-2-ylurea (CID 174558732) is 1,1-diamino-3-propan-2-ylurea.
What is the SMILES notation for 1,1-diamino-3-propan-2-ylurea?
The canonical SMILES for 1,1-diamino-3-propan-2-ylurea is CC(C)NC(=O)N(N)N.
What is the InChIKey of 1,1-diamino-3-propan-2-ylurea?
The InChIKey is GJSHAGVJMUQDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N4O/c1-3(2)7-4(9)8(5)6/h3H,5-6H2,1-2H3,(H,7,9).
What are the key properties of 1,1-diamino-3-propan-2-ylurea?
1,1-diamino-3-propan-2-ylurea has a molecular weight of 132.17 g/mol, XLogP of -0.85, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diamino-3-propan-2-ylurea is sourced from PubChem (CID 174558732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).