1-(diaminomethylidene)-3-(4-ethyl-2-fluoro-6-methylphenyl)urea

C11H15FN4O — CID 23348828

IUPAC1-(diaminomethylidene)-3-(4-ethyl-2-fluoro-6-methylphenyl)urea
SMILESCCc1cc(C)c(NC(=O)N=C(N)N)c(F)c1
InChIInChI=1S/C11H15FN4O/c1-3-7-4-6(2)9(8(12)5-7)15-11(17)16-10(13)14/h4-5H,3H2,1-2H3,(H5,13,14,15,16,17)
InChIKeyZWGOMEWROVPIPH-UHFFFAOYSA-N
MW238.27 g/mol
LogP1.50
Rot. Bonds2

About 1-(diaminomethylidene)-3-(4-ethyl-2-fluoro-6-methylphenyl)urea

1-(diaminomethylidene)-3-(4-ethyl-2-fluoro-6-methylphenyl)urea (PubChem CID 23348828) has the molecular formula C11H15FN4O and a molecular weight of 238.27 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-(4-ethyl-2-fluoro-6-methylphenyl)urea.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-(4-ethyl-2-fluoro-6-methylphenyl)urea
PubChem CID23348828
Molecular FormulaC11H15FN4O
Molecular Weight238.27 g/mol
Exact Mass238.12
IUPAC Name1-(diaminomethylidene)-3-(4-ethyl-2-fluoro-6-methylphenyl)urea
SMILESCCc1cc(C)c(NC(=O)N=C(N)N)c(F)c1
InChIInChI=1S/C11H15FN4O/c1-3-7-4-6(2)9(8(12)5-7)15-11(17)16-10(13)14/h4-5H,3H2,1-2H3,(H5,13,14,15,16,17)
InChIKeyZWGOMEWROVPIPH-UHFFFAOYSA-N
XLogP1.50
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.50
H-Bond Donors ≤ 53
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

3-(diaminomethylidene)-1-ethyl-1-(4-ethyl-2,6-dimethylphenyl)urea
CID 23348826
1-(2,4-difluoro-6-methylphenyl)-3-ethoxyurea
CID 134178081
3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylurea
CID 21161390
1-(diaminomethylidene)-3-(2-ethyl-6-propan-2-ylphenyl)urea
CID 22769635
3-amino-1-(5-ethyl-2,3-difluorophenyl)propan-1-one
CID 117303820
1-(diaminomethylidene)-3-(4-fluoro-2-propylphenyl)urea
CID 23348908
N-(2-fluoro-4,6-dimethylphenyl)acetamide
CID 126993830
1-(2-chloro-4-methyl-6-methylsulfonylphenyl)-3-(diaminomethylidene)urea;1-[2-chloro-4-methyl-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea;1-(diaminomethylidene)-3-[2,4-difluoro-6-(trifluoromethyl)phenyl]urea
CID 163427764
1-(diaminomethylidene)-3-[2-propyl-6-(trifluoromethyl)phenyl]urea
CID 22769606
methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-fluoro-5-methylbenzoate
CID 168605132
(2,6-difluoro-4-methylphenyl)carbamic acid
CID 175535937
2-amino-4-ethyl-6-fluorobenzoic acid
CID 146075343

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-3-(4-ethyl-2-fluoro-6-methylphenyl)urea?
The IUPAC name of 1-(diaminomethylidene)-3-(4-ethyl-2-fluoro-6-methylphenyl)urea (CID 23348828) is 1-(diaminomethylidene)-3-(4-ethyl-2-fluoro-6-methylphenyl)urea.
What is the SMILES notation for 1-(diaminomethylidene)-3-(4-ethyl-2-fluoro-6-methylphenyl)urea?
The canonical SMILES for 1-(diaminomethylidene)-3-(4-ethyl-2-fluoro-6-methylphenyl)urea is CCc1cc(C)c(NC(=O)N=C(N)N)c(F)c1.
What is the InChIKey of 1-(diaminomethylidene)-3-(4-ethyl-2-fluoro-6-methylphenyl)urea?
The InChIKey is ZWGOMEWROVPIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN4O/c1-3-7-4-6(2)9(8(12)5-7)15-11(17)16-10(13)14/h4-5H,3H2,1-2H3,(H5,13,14,15,16,17).
What are the key properties of 1-(diaminomethylidene)-3-(4-ethyl-2-fluoro-6-methylphenyl)urea?
1-(diaminomethylidene)-3-(4-ethyl-2-fluoro-6-methylphenyl)urea has a molecular weight of 238.27 g/mol, XLogP of 1.50, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-(4-ethyl-2-fluoro-6-methylphenyl)urea is sourced from PubChem (CID 23348828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).