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

C9H10ClFN4O — CID 21161421

IUPAC1-(4-chloro-2-fluorophenyl)-3-(diaminomethylidene)-1-methylurea
SMILESCN(C(=O)N=C(N)N)c1ccc(Cl)cc1F
InChIInChI=1S/C9H10ClFN4O/c1-15(9(16)14-8(12)13)7-3-2-5(10)4-6(7)11/h2-4H,1H3,(H4,12,13,14,16)
InChIKeyYKOSWTHZWFSKIO-UHFFFAOYSA-N
MW244.66 g/mol
LogP1.31
Rot. Bonds1

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

1-(4-chloro-2-fluorophenyl)-3-(diaminomethylidene)-1-methylurea (PubChem CID 21161421) has the molecular formula C9H10ClFN4O and a molecular weight of 244.66 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-(diaminomethylidene)-1-methylurea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-(diaminomethylidene)-1-methylurea
PubChem CID21161421
Molecular FormulaC9H10ClFN4O
Molecular Weight244.66 g/mol
Exact Mass244.05
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-(diaminomethylidene)-1-methylurea
SMILESCN(C(=O)N=C(N)N)c1ccc(Cl)cc1F
InChIInChI=1S/C9H10ClFN4O/c1-15(9(16)14-8(12)13)7-3-2-5(10)4-6(7)11/h2-4H,1H3,(H4,12,13,14,16)
InChIKeyYKOSWTHZWFSKIO-UHFFFAOYSA-N
XLogP1.31
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.66
LogP ≤ 51.31
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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Related Compounds

3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylurea
CID 21161390
1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylurea
CID 21161328
1-(4-chloro-2-ethyl-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea
CID 23348994
3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylguanidine
CID 21161408
3-amino-1-(5-chloro-2-fluorophenyl)-1-methylurea
CID 115192535
2-amino-N-(5-chloro-2-fluorophenyl)-N-methylpropanamide
CID 115152312
N-(4-chloro-2-fluorophenyl)-N,4,6,6-tetramethyl-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 59028797
1-(4-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine;hydrochloride
CID 159416962
(1Z)-1-[amino-(2-fluoro-N,4-dimethylanilino)methylidene]-3-tert-butylurea
CID 20543370
2-(4-chloro-2-fluoro-N-formylanilino)-3-methylbutanoic acid
CID 20848472
4-amino-N-(5-chloro-2-fluorophenyl)-N-methylbutanamide
CID 115155218
1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine
CID 21161533

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-(diaminomethylidene)-1-methylurea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-(diaminomethylidene)-1-methylurea (CID 21161421) is 1-(4-chloro-2-fluorophenyl)-3-(diaminomethylidene)-1-methylurea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-(diaminomethylidene)-1-methylurea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-(diaminomethylidene)-1-methylurea is CN(C(=O)N=C(N)N)c1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-(diaminomethylidene)-1-methylurea?
The InChIKey is YKOSWTHZWFSKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFN4O/c1-15(9(16)14-8(12)13)7-3-2-5(10)4-6(7)11/h2-4H,1H3,(H4,12,13,14,16).
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-(diaminomethylidene)-1-methylurea?
1-(4-chloro-2-fluorophenyl)-3-(diaminomethylidene)-1-methylurea has a molecular weight of 244.66 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-(diaminomethylidene)-1-methylurea is sourced from PubChem (CID 21161421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).