[(E)-1-chlorobutan-2-ylideneamino]urea

C5H10ClN3O — CID 55303693

IUPAC[(E)-1-chlorobutan-2-ylideneamino]urea
SMILESCC/C(CCl)=N\NC(N)=O
InChIInChI=1S/C5H10ClN3O/c1-2-4(3-6)8-9-5(7)10/h2-3H2,1H3,(H3,7,9,10)/b8-4+
InChIKeyHDYYFCULZKQXAP-XBXARRHUSA-N
MW163.61 g/mol
LogP0.66
Rot. Bonds3

About [(E)-1-chlorobutan-2-ylideneamino]urea

[(E)-1-chlorobutan-2-ylideneamino]urea (PubChem CID 55303693) has the molecular formula C5H10ClN3O and a molecular weight of 163.61 g/mol. Its IUPAC name is [(E)-1-chlorobutan-2-ylideneamino]urea.

Molecular Properties

Compound Name[(E)-1-chlorobutan-2-ylideneamino]urea
PubChem CID55303693
Molecular FormulaC5H10ClN3O
Molecular Weight163.61 g/mol
Exact Mass163.05
IUPAC Name[(E)-1-chlorobutan-2-ylideneamino]urea
SMILESCC/C(CCl)=N\NC(N)=O
InChIInChI=1S/C5H10ClN3O/c1-2-4(3-6)8-9-5(7)10/h2-3H2,1H3,(H3,7,9,10)/b8-4+
InChIKeyHDYYFCULZKQXAP-XBXARRHUSA-N
XLogP0.66
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.61
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Propanone, 1-chloro-, semicarbazone
CID 9554253
[(E)-(1-chloro-3-fluoropropan-2-ylidene)amino]urea
CID 55302783
2-[2-Chloro-1-(fluoromethyl)ethylidene]hydrazinecarboxamide
CID 76225946
(1,3-Dichloropropan-2-ylideneamino)urea
CID 305430
2-Semicarbazono-1-chloropropane
CID 3041219
(E)-2-(1-chloropropan-2-ylidene)hydrazine-1-carboxamide
CID 5745357
Aminourea;(1-chloropropan-2-ylideneamino)urea
CID 91503933
aminourea;[(Z)-1-chloropropan-2-ylideneamino]urea
CID 172947749
[[4-(Carbamoylhydrazinylidene)-3-chloropentan-2-ylidene]amino]urea
CID 4605179
[(E)-4-chlorobutan-2-ylideneamino]urea
CID 11788476
[(E)-[(4E)-4-(carbamoylhydrazinylidene)-3-chloropentan-2-ylidene]amino]urea
CID 18530488
[(E)-1,1-dichloropropan-2-ylideneamino]urea
CID 119095605

Frequently Asked Questions

What is the IUPAC name of [(E)-1-chlorobutan-2-ylideneamino]urea?
The IUPAC name of [(E)-1-chlorobutan-2-ylideneamino]urea (CID 55303693) is [(E)-1-chlorobutan-2-ylideneamino]urea.
What is the SMILES notation for [(E)-1-chlorobutan-2-ylideneamino]urea?
The canonical SMILES for [(E)-1-chlorobutan-2-ylideneamino]urea is CC/C(CCl)=N\NC(N)=O.
What is the InChIKey of [(E)-1-chlorobutan-2-ylideneamino]urea?
The InChIKey is HDYYFCULZKQXAP-XBXARRHUSA-N. The full InChI is InChI=1S/C5H10ClN3O/c1-2-4(3-6)8-9-5(7)10/h2-3H2,1H3,(H3,7,9,10)/b8-4+.
What are the key properties of [(E)-1-chlorobutan-2-ylideneamino]urea?
[(E)-1-chlorobutan-2-ylideneamino]urea has a molecular weight of 163.61 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-chlorobutan-2-ylideneamino]urea is sourced from PubChem (CID 55303693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).