3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylurea

C11H15FN4O — CID 21161390

IUPAC3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylurea
SMILESCCc1ccc(N(C)C(=O)N=C(N)N)c(F)c1
InChIInChI=1S/C11H15FN4O/c1-3-7-4-5-9(8(12)6-7)16(2)11(17)15-10(13)14/h4-6H,3H2,1-2H3,(H4,13,14,15,17)
InChIKeyAMDNUQLZVMXCQX-UHFFFAOYSA-N
MW238.27 g/mol
LogP1.22
Rot. Bonds2

About 3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylurea

3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylurea (PubChem CID 21161390) has the molecular formula C11H15FN4O and a molecular weight of 238.27 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylurea.

Molecular Properties

Compound Name3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylurea
PubChem CID21161390
Molecular FormulaC11H15FN4O
Molecular Weight238.27 g/mol
Exact Mass238.12
IUPAC Name3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylurea
SMILESCCc1ccc(N(C)C(=O)N=C(N)N)c(F)c1
InChIInChI=1S/C11H15FN4O/c1-3-7-4-5-9(8(12)6-7)16(2)11(17)15-10(13)14/h4-6H,3H2,1-2H3,(H4,13,14,15,17)
InChIKeyAMDNUQLZVMXCQX-UHFFFAOYSA-N
XLogP1.22
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.22
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-(4-ethyl-2-fluorophenyl)-1-methylurea?
The IUPAC name of 3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylurea (CID 21161390) is 3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylurea.
What is the SMILES notation for 3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylurea?
The canonical SMILES for 3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylurea is CCc1ccc(N(C)C(=O)N=C(N)N)c(F)c1.
What is the InChIKey of 3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylurea?
The InChIKey is AMDNUQLZVMXCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN4O/c1-3-7-4-5-9(8(12)6-7)16(2)11(17)15-10(13)14/h4-6H,3H2,1-2H3,(H4,13,14,15,17).
What are the key properties of 3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylurea?
3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylurea has a molecular weight of 238.27 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylurea is sourced from PubChem (CID 21161390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).