3-(diaminomethylidene)-1-(2,6-dimethylphenyl)-1-methylurea

C11H16N4O — CID 3052253

IUPAC3-(diaminomethylidene)-1-(2,6-dimethylphenyl)-1-methylurea
SMILESCc1cccc(C)c1N(C)C(=O)N=C(N)N
InChIInChI=1S/C11H16N4O/c1-7-5-4-6-8(2)9(7)15(3)11(16)14-10(12)13/h4-6H,1-3H3,(H4,12,13,14,16)
InChIKeyCVXYGLCPHOOIIL-UHFFFAOYSA-N
MW220.28 g/mol
LogP1.13
Rot. Bonds1

About 3-(diaminomethylidene)-1-(2,6-dimethylphenyl)-1-methylurea

3-(diaminomethylidene)-1-(2,6-dimethylphenyl)-1-methylurea (PubChem CID 3052253) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1-(2,6-dimethylphenyl)-1-methylurea.

Molecular Properties

Compound Name3-(diaminomethylidene)-1-(2,6-dimethylphenyl)-1-methylurea
PubChem CID3052253
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name3-(diaminomethylidene)-1-(2,6-dimethylphenyl)-1-methylurea
SMILESCc1cccc(C)c1N(C)C(=O)N=C(N)N
InChIInChI=1S/C11H16N4O/c1-7-5-4-6-8(2)9(7)15(3)11(16)14-10(12)13/h4-6H,1-3H3,(H4,12,13,14,16)
InChIKeyCVXYGLCPHOOIIL-UHFFFAOYSA-N
XLogP1.13
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 51.13
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1-(2,6-dimethylphenyl)-1-methylurea?
The IUPAC name of 3-(diaminomethylidene)-1-(2,6-dimethylphenyl)-1-methylurea (CID 3052253) is 3-(diaminomethylidene)-1-(2,6-dimethylphenyl)-1-methylurea.
What is the SMILES notation for 3-(diaminomethylidene)-1-(2,6-dimethylphenyl)-1-methylurea?
The canonical SMILES for 3-(diaminomethylidene)-1-(2,6-dimethylphenyl)-1-methylurea is Cc1cccc(C)c1N(C)C(=O)N=C(N)N.
What is the InChIKey of 3-(diaminomethylidene)-1-(2,6-dimethylphenyl)-1-methylurea?
The InChIKey is CVXYGLCPHOOIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-7-5-4-6-8(2)9(7)15(3)11(16)14-10(12)13/h4-6H,1-3H3,(H4,12,13,14,16).
What are the key properties of 3-(diaminomethylidene)-1-(2,6-dimethylphenyl)-1-methylurea?
3-(diaminomethylidene)-1-(2,6-dimethylphenyl)-1-methylurea has a molecular weight of 220.28 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1-(2,6-dimethylphenyl)-1-methylurea is sourced from PubChem (CID 3052253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).