(1-chloropropan-2-ylideneamino)urea

C4H8ClN3O — CID 3041219

IUPAC(1-chloropropan-2-ylideneamino)urea
SMILESCC(CCl)=NNC(N)=O
InChIInChI=1S/C4H8ClN3O/c1-3(2-5)7-8-4(6)9/h2H2,1H3,(H3,6,8,9)
InChIKeyRJVJMYIGSGZOGT-UHFFFAOYSA-N
MW149.58 g/mol
LogP0.27
Rot. Bonds2

About (1-chloropropan-2-ylideneamino)urea

(1-chloropropan-2-ylideneamino)urea (PubChem CID 3041219) has the molecular formula C4H8ClN3O and a molecular weight of 149.58 g/mol. Its IUPAC name is (1-chloropropan-2-ylideneamino)urea.

Molecular Properties

Compound Name(1-chloropropan-2-ylideneamino)urea
PubChem CID3041219
Molecular FormulaC4H8ClN3O
Molecular Weight149.58 g/mol
Exact Mass149.04
IUPAC Name(1-chloropropan-2-ylideneamino)urea
SMILESCC(CCl)=NNC(N)=O
InChIInChI=1S/C4H8ClN3O/c1-3(2-5)7-8-4(6)9/h2H2,1H3,(H3,6,8,9)
InChIKeyRJVJMYIGSGZOGT-UHFFFAOYSA-N
XLogP0.27
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.58
LogP ≤ 50.27
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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Frequently Asked Questions

What is the IUPAC name of (1-chloropropan-2-ylideneamino)urea?
The IUPAC name of (1-chloropropan-2-ylideneamino)urea (CID 3041219) is (1-chloropropan-2-ylideneamino)urea.
What is the SMILES notation for (1-chloropropan-2-ylideneamino)urea?
The canonical SMILES for (1-chloropropan-2-ylideneamino)urea is CC(CCl)=NNC(N)=O.
What is the InChIKey of (1-chloropropan-2-ylideneamino)urea?
The InChIKey is RJVJMYIGSGZOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8ClN3O/c1-3(2-5)7-8-4(6)9/h2H2,1H3,(H3,6,8,9).
What are the key properties of (1-chloropropan-2-ylideneamino)urea?
(1-chloropropan-2-ylideneamino)urea has a molecular weight of 149.58 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloropropan-2-ylideneamino)urea is sourced from PubChem (CID 3041219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).