1-(4-chloro-2-ethyl-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea

C11H14ClFN4O — CID 23348994

IUPAC1-(4-chloro-2-ethyl-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea
SMILESCCc1cc(Cl)cc(F)c1N(C)C(=O)N=C(N)N
InChIInChI=1S/C11H14ClFN4O/c1-3-6-4-7(12)5-8(13)9(6)17(2)11(18)16-10(14)15/h4-5H,3H2,1-2H3,(H4,14,15,16,18)
InChIKeyYHWRCACCKDPCFP-UHFFFAOYSA-N
MW272.71 g/mol
LogP1.87
Rot. Bonds2

About 1-(4-chloro-2-ethyl-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea

1-(4-chloro-2-ethyl-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea (PubChem CID 23348994) has the molecular formula C11H14ClFN4O and a molecular weight of 272.71 g/mol. Its IUPAC name is 1-(4-chloro-2-ethyl-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea.

Molecular Properties

Compound Name1-(4-chloro-2-ethyl-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea
PubChem CID23348994
Molecular FormulaC11H14ClFN4O
Molecular Weight272.71 g/mol
Exact Mass272.08
IUPAC Name1-(4-chloro-2-ethyl-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea
SMILESCCc1cc(Cl)cc(F)c1N(C)C(=O)N=C(N)N
InChIInChI=1S/C11H14ClFN4O/c1-3-6-4-7(12)5-8(13)9(6)17(2)11(18)16-10(14)15/h4-5H,3H2,1-2H3,(H4,14,15,16,18)
InChIKeyYHWRCACCKDPCFP-UHFFFAOYSA-N
XLogP1.87
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.71
LogP ≤ 51.87
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'}

Analyze 1-(4-chloro-2-ethyl-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chloro-2-fluorophenyl)-3-(diaminomethylidene)-1-methylurea
CID 21161421
3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylurea
CID 21161390
2-(4-chloro-2,6-diethylphenyl)-1-(diaminomethylidene)guanidine
CID 23348887
2-(4-chloro-2,6-diethylphenyl)guanidine
CID 57107776
1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylurea
CID 21161328
3-(diaminomethylidene)-1-ethyl-1-(4-ethyl-2,6-dimethylphenyl)urea
CID 23348826
3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-ethylurea;hydrochloride
CID 3052260
N-(diaminomethylidene)-4-ethyl-2-fluoro-5-methylsulfonylbenzamide
CID 18937310
4-chloro-2,6-difluorobenzamide
CID 22478130
N-[4-chloro-2-fluoro-6-(2,2,2-trifluoroacetyl)phenyl]-N,2-dimethylpropanamide
CID 18386561
4-chloro-2,6-diethylaniline
CID 14348967
1-carbamimidoyl-1-(2,4-dichloro-6-ethylphenyl)-3-methylurea
CID 54536582

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-ethyl-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea?
The IUPAC name of 1-(4-chloro-2-ethyl-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea (CID 23348994) is 1-(4-chloro-2-ethyl-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea.
What is the SMILES notation for 1-(4-chloro-2-ethyl-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea?
The canonical SMILES for 1-(4-chloro-2-ethyl-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea is CCc1cc(Cl)cc(F)c1N(C)C(=O)N=C(N)N.
What is the InChIKey of 1-(4-chloro-2-ethyl-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea?
The InChIKey is YHWRCACCKDPCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN4O/c1-3-6-4-7(12)5-8(13)9(6)17(2)11(18)16-10(14)15/h4-5H,3H2,1-2H3,(H4,14,15,16,18).
What are the key properties of 1-(4-chloro-2-ethyl-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea?
1-(4-chloro-2-ethyl-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea has a molecular weight of 272.71 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-ethyl-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea is sourced from PubChem (CID 23348994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).