aminourea;[(Z)-1-chloropropan-2-ylideneamino]urea

C5H13ClN6O2 — CID 172947749

IUPACaminourea;[(Z)-1-chloropropan-2-ylideneamino]urea
SMILESC/C(CCl)=N/NC(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)/b7-3-;
InChIKeyIHEIORVNWNFZPO-WYLUAFJRSA-N
MW224.65 g/mol
LogP-1.20
Rot. Bonds2

About aminourea;[(Z)-1-chloropropan-2-ylideneamino]urea

aminourea;[(Z)-1-chloropropan-2-ylideneamino]urea (PubChem CID 172947749) has the molecular formula C5H13ClN6O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is aminourea;[(Z)-1-chloropropan-2-ylideneamino]urea.

Molecular Properties

Compound Nameaminourea;[(Z)-1-chloropropan-2-ylideneamino]urea
PubChem CID172947749
Molecular FormulaC5H13ClN6O2
Molecular Weight224.65 g/mol
Exact Mass224.08
IUPAC Nameaminourea;[(Z)-1-chloropropan-2-ylideneamino]urea
SMILESC/C(CCl)=N/NC(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)/b7-3-;
InChIKeyIHEIORVNWNFZPO-WYLUAFJRSA-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;[(Z)-1-chloropropan-2-ylideneamino]urea?
The IUPAC name of aminourea;[(Z)-1-chloropropan-2-ylideneamino]urea (CID 172947749) is aminourea;[(Z)-1-chloropropan-2-ylideneamino]urea.
What is the SMILES notation for aminourea;[(Z)-1-chloropropan-2-ylideneamino]urea?
The canonical SMILES for aminourea;[(Z)-1-chloropropan-2-ylideneamino]urea is C/C(CCl)=N/NC(N)=O.NNC(N)=O.
What is the InChIKey of aminourea;[(Z)-1-chloropropan-2-ylideneamino]urea?
The InChIKey is IHEIORVNWNFZPO-WYLUAFJRSA-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)/b7-3-;.
What are the key properties of aminourea;[(Z)-1-chloropropan-2-ylideneamino]urea?
aminourea;[(Z)-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;[(Z)-1-chloropropan-2-ylideneamino]urea is sourced from PubChem (CID 172947749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).