[(E)-[(4E)-4-(carbamoylhydrazinylidene)-3-chloropentan-2-ylidene]amino]urea

C7H13ClN6O2 — CID 18530488

IUPAC[(E)-[(4E)-4-(carbamoylhydrazinylidene)-3-chloropentan-2-ylidene]amino]urea
SMILESC/C(=N\NC(N)=O)C(Cl)/C(C)=N/NC(N)=O
InChIInChI=1S/C7H13ClN6O2/c1-3(11-13-6(9)15)5(8)4(2)12-14-7(10)16/h5H,1-2H3,(H3,9,13,15)(H3,10,14,16)/b11-3+,12-4+
InChIKeyPUXGROVXWDXIKG-HMMKTVFPSA-N
MW248.67 g/mol
LogP-0.32
Rot. Bonds4

About [(E)-[(4E)-4-(carbamoylhydrazinylidene)-3-chloropentan-2-ylidene]amino]urea

[(E)-[(4E)-4-(carbamoylhydrazinylidene)-3-chloropentan-2-ylidene]amino]urea (PubChem CID 18530488) has the molecular formula C7H13ClN6O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is [(E)-[(4E)-4-(carbamoylhydrazinylidene)-3-chloropentan-2-ylidene]amino]urea.

Molecular Properties

Compound Name[(E)-[(4E)-4-(carbamoylhydrazinylidene)-3-chloropentan-2-ylidene]amino]urea
PubChem CID18530488
Molecular FormulaC7H13ClN6O2
Molecular Weight248.67 g/mol
Exact Mass248.08
IUPAC Name[(E)-[(4E)-4-(carbamoylhydrazinylidene)-3-chloropentan-2-ylidene]amino]urea
SMILESC/C(=N\NC(N)=O)C(Cl)/C(C)=N/NC(N)=O
InChIInChI=1S/C7H13ClN6O2/c1-3(11-13-6(9)15)5(8)4(2)12-14-7(10)16/h5H,1-2H3,(H3,9,13,15)(H3,10,14,16)/b11-3+,12-4+
InChIKeyPUXGROVXWDXIKG-HMMKTVFPSA-N
XLogP-0.32
TPSA134.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 [(E)-[(4E)-4-(carbamoylhydrazinylidene)-3-chloropentan-2-ylidene]amino]urea?
The IUPAC name of [(E)-[(4E)-4-(carbamoylhydrazinylidene)-3-chloropentan-2-ylidene]amino]urea (CID 18530488) is [(E)-[(4E)-4-(carbamoylhydrazinylidene)-3-chloropentan-2-ylidene]amino]urea.
What is the SMILES notation for [(E)-[(4E)-4-(carbamoylhydrazinylidene)-3-chloropentan-2-ylidene]amino]urea?
The canonical SMILES for [(E)-[(4E)-4-(carbamoylhydrazinylidene)-3-chloropentan-2-ylidene]amino]urea is C/C(=N\NC(N)=O)C(Cl)/C(C)=N/NC(N)=O.
What is the InChIKey of [(E)-[(4E)-4-(carbamoylhydrazinylidene)-3-chloropentan-2-ylidene]amino]urea?
The InChIKey is PUXGROVXWDXIKG-HMMKTVFPSA-N. The full InChI is InChI=1S/C7H13ClN6O2/c1-3(11-13-6(9)15)5(8)4(2)12-14-7(10)16/h5H,1-2H3,(H3,9,13,15)(H3,10,14,16)/b11-3+,12-4+.
What are the key properties of [(E)-[(4E)-4-(carbamoylhydrazinylidene)-3-chloropentan-2-ylidene]amino]urea?
[(E)-[(4E)-4-(carbamoylhydrazinylidene)-3-chloropentan-2-ylidene]amino]urea has a molecular weight of 248.67 g/mol, XLogP of -0.32, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(4E)-4-(carbamoylhydrazinylidene)-3-chloropentan-2-ylidene]amino]urea is sourced from PubChem (CID 18530488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).