(3E)-3-(1-aminoethylidene)-1-[(2R)-1-iodopropan-2-yl]-1-methylurea

C7H14IN3O — CID 142901252

IUPAC(3E)-3-(1-aminoethylidene)-1-[(2R)-1-iodopropan-2-yl]-1-methylurea
SMILESC/C(N)=N\C(=O)N(C)[C@H](C)CI
InChIInChI=1S/C7H14IN3O/c1-5(4-8)11(3)7(12)10-6(2)9/h5H,4H2,1-3H3,(H2,9,10,12)/t5-/m1/s1
InChIKeyMVONQWIMLGIKKU-RXMQYKEDSA-N
MW283.11 g/mol
LogP1.24
Rot. Bonds2

About (3E)-3-(1-aminoethylidene)-1-[(2R)-1-iodopropan-2-yl]-1-methylurea

(3E)-3-(1-aminoethylidene)-1-[(2R)-1-iodopropan-2-yl]-1-methylurea (PubChem CID 142901252) has the molecular formula C7H14IN3O and a molecular weight of 283.11 g/mol. Its IUPAC name is (3E)-3-(1-aminoethylidene)-1-[(2R)-1-iodopropan-2-yl]-1-methylurea.

Molecular Properties

Compound Name(3E)-3-(1-aminoethylidene)-1-[(2R)-1-iodopropan-2-yl]-1-methylurea
PubChem CID142901252
Molecular FormulaC7H14IN3O
Molecular Weight283.11 g/mol
Exact Mass283.02
IUPAC Name(3E)-3-(1-aminoethylidene)-1-[(2R)-1-iodopropan-2-yl]-1-methylurea
SMILESC/C(N)=N\C(=O)N(C)[C@H](C)CI
InChIInChI=1S/C7H14IN3O/c1-5(4-8)11(3)7(12)10-6(2)9/h5H,4H2,1-3H3,(H2,9,10,12)/t5-/m1/s1
InChIKeyMVONQWIMLGIKKU-RXMQYKEDSA-N
XLogP1.24
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.11
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1-aminoethylidene)-1-[(2R)-1-iodopropan-2-yl]-1-methylurea?
The IUPAC name of (3E)-3-(1-aminoethylidene)-1-[(2R)-1-iodopropan-2-yl]-1-methylurea (CID 142901252) is (3E)-3-(1-aminoethylidene)-1-[(2R)-1-iodopropan-2-yl]-1-methylurea.
What is the SMILES notation for (3E)-3-(1-aminoethylidene)-1-[(2R)-1-iodopropan-2-yl]-1-methylurea?
The canonical SMILES for (3E)-3-(1-aminoethylidene)-1-[(2R)-1-iodopropan-2-yl]-1-methylurea is C/C(N)=N\C(=O)N(C)[C@H](C)CI.
What is the InChIKey of (3E)-3-(1-aminoethylidene)-1-[(2R)-1-iodopropan-2-yl]-1-methylurea?
The InChIKey is MVONQWIMLGIKKU-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H14IN3O/c1-5(4-8)11(3)7(12)10-6(2)9/h5H,4H2,1-3H3,(H2,9,10,12)/t5-/m1/s1.
What are the key properties of (3E)-3-(1-aminoethylidene)-1-[(2R)-1-iodopropan-2-yl]-1-methylurea?
(3E)-3-(1-aminoethylidene)-1-[(2R)-1-iodopropan-2-yl]-1-methylurea has a molecular weight of 283.11 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1-aminoethylidene)-1-[(2R)-1-iodopropan-2-yl]-1-methylurea is sourced from PubChem (CID 142901252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).