aminourea;(1-chloropropan-2-ylideneamino)urea

C5H13ClN6O2 — CID 91503933

IUPACaminourea;(1-chloropropan-2-ylideneamino)urea
SMILESCC(CCl)=NNC(N)=O.NNC(N)=O
InChIInChI=1S/C4H8ClN3O.CH5N3O/c1-3(2-5)7-8-4(6)9;2-1(5)4-3/h2H2,1H3,(H3,6,8,9);3H2,(H3,2,4,5)
InChIKeyIHEIORVNWNFZPO-UHFFFAOYSA-N
MW224.65 g/mol
LogP-1.20
Rot. Bonds2

About aminourea;(1-chloropropan-2-ylideneamino)urea

aminourea;(1-chloropropan-2-ylideneamino)urea (PubChem CID 91503933) has the molecular formula C5H13ClN6O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is aminourea;(1-chloropropan-2-ylideneamino)urea.

Molecular Properties

Compound Nameaminourea;(1-chloropropan-2-ylideneamino)urea
PubChem CID91503933
Molecular FormulaC5H13ClN6O2
Molecular Weight224.65 g/mol
Exact Mass224.08
IUPAC Nameaminourea;(1-chloropropan-2-ylideneamino)urea
SMILESCC(CCl)=NNC(N)=O.NNC(N)=O
InChIInChI=1S/C4H8ClN3O.CH5N3O/c1-3(2-5)7-8-4(6)9;2-1(5)4-3/h2H2,1H3,(H3,6,8,9);3H2,(H3,2,4,5)
InChIKeyIHEIORVNWNFZPO-UHFFFAOYSA-N
XLogP-1.20
TPSA148.62 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 5-1.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aminourea;(1-chloropropan-2-ylideneamino)urea?
The IUPAC name of aminourea;(1-chloropropan-2-ylideneamino)urea (CID 91503933) is aminourea;(1-chloropropan-2-ylideneamino)urea.
What is the SMILES notation for aminourea;(1-chloropropan-2-ylideneamino)urea?
The canonical SMILES for aminourea;(1-chloropropan-2-ylideneamino)urea is CC(CCl)=NNC(N)=O.NNC(N)=O.
What is the InChIKey of aminourea;(1-chloropropan-2-ylideneamino)urea?
The InChIKey is IHEIORVNWNFZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8ClN3O.CH5N3O/c1-3(2-5)7-8-4(6)9;2-1(5)4-3/h2H2,1H3,(H3,6,8,9);3H2,(H3,2,4,5).
What are the key properties of aminourea;(1-chloropropan-2-ylideneamino)urea?
aminourea;(1-chloropropan-2-ylideneamino)urea has a molecular weight of 224.65 g/mol, XLogP of -1.20, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aminourea;(1-chloropropan-2-ylideneamino)urea is sourced from PubChem (CID 91503933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).