[(E)-(1-chloro-3-fluoropropan-2-ylidene)amino]urea

C4H7ClFN3O — CID 55302783

IUPAC[(E)-(1-chloro-3-fluoropropan-2-ylidene)amino]urea
SMILESNC(=O)N/N=C(\CF)CCl
InChIInChI=1S/C4H7ClFN3O/c5-1-3(2-6)8-9-4(7)10/h1-2H2,(H3,7,9,10)/b8-3-
InChIKeyNJSKFMQHKCWLKV-BAQGIRSFSA-N
MW167.57 g/mol
LogP0.22
Rot. Bonds3

About [(E)-(1-chloro-3-fluoropropan-2-ylidene)amino]urea

[(E)-(1-chloro-3-fluoropropan-2-ylidene)amino]urea (PubChem CID 55302783) has the molecular formula C4H7ClFN3O and a molecular weight of 167.57 g/mol. Its IUPAC name is [(E)-(1-chloro-3-fluoropropan-2-ylidene)amino]urea.

Molecular Properties

Compound Name[(E)-(1-chloro-3-fluoropropan-2-ylidene)amino]urea
PubChem CID55302783
Molecular FormulaC4H7ClFN3O
Molecular Weight167.57 g/mol
Exact Mass167.03
IUPAC Name[(E)-(1-chloro-3-fluoropropan-2-ylidene)amino]urea
SMILESNC(=O)N/N=C(\CF)CCl
InChIInChI=1S/C4H7ClFN3O/c5-1-3(2-6)8-9-4(7)10/h1-2H2,(H3,7,9,10)/b8-3-
InChIKeyNJSKFMQHKCWLKV-BAQGIRSFSA-N
XLogP0.22
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.57
LogP ≤ 50.22
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'}

Analyze [(E)-(1-chloro-3-fluoropropan-2-ylidene)amino]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-(1-chloro-3-fluoropropan-2-ylidene)amino]urea?
The IUPAC name of [(E)-(1-chloro-3-fluoropropan-2-ylidene)amino]urea (CID 55302783) is [(E)-(1-chloro-3-fluoropropan-2-ylidene)amino]urea.
What is the SMILES notation for [(E)-(1-chloro-3-fluoropropan-2-ylidene)amino]urea?
The canonical SMILES for [(E)-(1-chloro-3-fluoropropan-2-ylidene)amino]urea is NC(=O)N/N=C(\CF)CCl.
What is the InChIKey of [(E)-(1-chloro-3-fluoropropan-2-ylidene)amino]urea?
The InChIKey is NJSKFMQHKCWLKV-BAQGIRSFSA-N. The full InChI is InChI=1S/C4H7ClFN3O/c5-1-3(2-6)8-9-4(7)10/h1-2H2,(H3,7,9,10)/b8-3-.
What are the key properties of [(E)-(1-chloro-3-fluoropropan-2-ylidene)amino]urea?
[(E)-(1-chloro-3-fluoropropan-2-ylidene)amino]urea has a molecular weight of 167.57 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1-chloro-3-fluoropropan-2-ylidene)amino]urea is sourced from PubChem (CID 55302783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).