(3E)-3-(1-aminoethylidene)-1-methyl-1-propan-2-ylurea

C7H15N3O — CID 142901241

IUPAC(3E)-3-(1-aminoethylidene)-1-methyl-1-propan-2-ylurea
SMILESC/C(N)=N\C(=O)N(C)C(C)C
InChIInChI=1S/C7H15N3O/c1-5(2)10(4)7(11)9-6(3)8/h5H,1-4H3,(H2,8,9,11)
InChIKeyPHEJNCLQFFVFNY-UHFFFAOYSA-N
MW157.22 g/mol
LogP0.82
Rot. Bonds1

About (3E)-3-(1-aminoethylidene)-1-methyl-1-propan-2-ylurea

(3E)-3-(1-aminoethylidene)-1-methyl-1-propan-2-ylurea (PubChem CID 142901241) has the molecular formula C7H15N3O and a molecular weight of 157.22 g/mol. Its IUPAC name is (3E)-3-(1-aminoethylidene)-1-methyl-1-propan-2-ylurea.

Molecular Properties

Compound Name(3E)-3-(1-aminoethylidene)-1-methyl-1-propan-2-ylurea
PubChem CID142901241
Molecular FormulaC7H15N3O
Molecular Weight157.22 g/mol
Exact Mass157.12
IUPAC Name(3E)-3-(1-aminoethylidene)-1-methyl-1-propan-2-ylurea
SMILESC/C(N)=N\C(=O)N(C)C(C)C
InChIInChI=1S/C7H15N3O/c1-5(2)10(4)7(11)9-6(3)8/h5H,1-4H3,(H2,8,9,11)
InChIKeyPHEJNCLQFFVFNY-UHFFFAOYSA-N
XLogP0.82
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.22
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-methyl-5,6-dihydro-1H-pyrimidin-2-one
CID 240882
2(1H)-Pyrimidinone, 4-amino-5,6-dihydro-1-(1-methylpropyl)-
CID 3275309
1-[1-(Dimethylamino)ethylidene]-3-propan-2-ylurea
CID 123219297
1-(1-Aminoethylidene)-3-propan-2-ylurea
CID 123322101
3-(1-Aminoethylidene)-1-methyl-1-propan-2-ylurea
CID 123447962
3-(1-Aminoethylidene)-1-ethynyl-1-propan-2-ylurea
CID 123641745
1-(C,N-dimethylcarbonimidoyl)-3-propan-2-ylurea
CID 123706100
3-(1-Aminoethylidene)-1-ethyl-1-methylurea
CID 123710252
(3E)-3-(1-aminoethylidene)-1-methyl-1-propan-2-ylurea;methylphosphane
CID 142901240
(3E)-3-(1-aminoethylidene)-1-[(2R)-1-iodopropan-2-yl]-1-methylurea
CID 142901252
(3E)-3-(1-aminopropylidene)-1,1-dimethylurea
CID 143410518
6-Amino-3-methyl-4,5-dihydropyrimidin-2-one;ethane
CID 144796956

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1-aminoethylidene)-1-methyl-1-propan-2-ylurea?
The IUPAC name of (3E)-3-(1-aminoethylidene)-1-methyl-1-propan-2-ylurea (CID 142901241) is (3E)-3-(1-aminoethylidene)-1-methyl-1-propan-2-ylurea.
What is the SMILES notation for (3E)-3-(1-aminoethylidene)-1-methyl-1-propan-2-ylurea?
The canonical SMILES for (3E)-3-(1-aminoethylidene)-1-methyl-1-propan-2-ylurea is C/C(N)=N\C(=O)N(C)C(C)C.
What is the InChIKey of (3E)-3-(1-aminoethylidene)-1-methyl-1-propan-2-ylurea?
The InChIKey is PHEJNCLQFFVFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O/c1-5(2)10(4)7(11)9-6(3)8/h5H,1-4H3,(H2,8,9,11).
What are the key properties of (3E)-3-(1-aminoethylidene)-1-methyl-1-propan-2-ylurea?
(3E)-3-(1-aminoethylidene)-1-methyl-1-propan-2-ylurea has a molecular weight of 157.22 g/mol, XLogP of 0.82, 1 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-methyl-1-propan-2-ylurea is sourced from PubChem (CID 142901241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).