3-(diaminomethylidene)-1-(2,6-dichloro-4-fluorophenyl)-1-methylurea

C9H9Cl2FN4O — CID 21161364

IUPAC3-(diaminomethylidene)-1-(2,6-dichloro-4-fluorophenyl)-1-methylurea
SMILESCN(C(=O)N=C(N)N)c1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C9H9Cl2FN4O/c1-16(9(17)15-8(13)14)7-5(10)2-4(12)3-6(7)11/h2-3H,1H3,(H4,13,14,15,17)
InChIKeyKBOMDXRFYUKTPZ-UHFFFAOYSA-N
MW279.10 g/mol
LogP1.96
Rot. Bonds1

About 3-(diaminomethylidene)-1-(2,6-dichloro-4-fluorophenyl)-1-methylurea

3-(diaminomethylidene)-1-(2,6-dichloro-4-fluorophenyl)-1-methylurea (PubChem CID 21161364) has the molecular formula C9H9Cl2FN4O and a molecular weight of 279.10 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1-(2,6-dichloro-4-fluorophenyl)-1-methylurea.

Molecular Properties

Compound Name3-(diaminomethylidene)-1-(2,6-dichloro-4-fluorophenyl)-1-methylurea
PubChem CID21161364
Molecular FormulaC9H9Cl2FN4O
Molecular Weight279.10 g/mol
Exact Mass278.01
IUPAC Name3-(diaminomethylidene)-1-(2,6-dichloro-4-fluorophenyl)-1-methylurea
SMILESCN(C(=O)N=C(N)N)c1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C9H9Cl2FN4O/c1-16(9(17)15-8(13)14)7-5(10)2-4(12)3-6(7)11/h2-3H,1H3,(H4,13,14,15,17)
InChIKeyKBOMDXRFYUKTPZ-UHFFFAOYSA-N
XLogP1.96
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.10
LogP ≤ 51.96
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

Urea, 1,1-dimethyl-3-(2,4,6-trichlorophenyl)-
CID 3042578
3-(2,4-Dichlorophenyl)-1,1-dimethylurea
CID 303028
1-[2-[(2,6-Dichlorophenyl)amino]-4,5-dihydro-1H-imidazol-1-yl]ethanone
CID 701904
1-(Diaminomethylidene)-3-(3,5-dichloro-4-fluorophenyl)urea
CID 44531332
Urea, N-(aminoiminomethyl)-N'-(2,6-dichlorophenyl)-, monohydrochloride
CID 3043987
Urea, N-(aminoiminomethyl)-N'-(2-chloro-6-fluorophenyl)-, monohydrochloride
CID 3043989
Urea, N'-(aminoiminomethyl)-N-(2-chloro-6-methylphenyl)-N-methyl-, monohydrochloride
CID 3052250
Urea, N-(2,6-dichlorophenyl)-N'-(imino(methylamino)methyl)-, monohydrochloride
CID 3052264
1-(2,6-Dichlorophenyl)-3-methylurea
CID 3018146
1-(2,6-Dichlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 2826582
N-[2-[[amino-(2,6-dichloroanilino)methylidene]amino]ethyl]acetamide
CID 12635616
Urea, 1-amidino-3-(o-chlorophenyl)-, hydrochloride
CID 3057578

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1-(2,6-dichloro-4-fluorophenyl)-1-methylurea?
The IUPAC name of 3-(diaminomethylidene)-1-(2,6-dichloro-4-fluorophenyl)-1-methylurea (CID 21161364) is 3-(diaminomethylidene)-1-(2,6-dichloro-4-fluorophenyl)-1-methylurea.
What is the SMILES notation for 3-(diaminomethylidene)-1-(2,6-dichloro-4-fluorophenyl)-1-methylurea?
The canonical SMILES for 3-(diaminomethylidene)-1-(2,6-dichloro-4-fluorophenyl)-1-methylurea is CN(C(=O)N=C(N)N)c1c(Cl)cc(F)cc1Cl.
What is the InChIKey of 3-(diaminomethylidene)-1-(2,6-dichloro-4-fluorophenyl)-1-methylurea?
The InChIKey is KBOMDXRFYUKTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2FN4O/c1-16(9(17)15-8(13)14)7-5(10)2-4(12)3-6(7)11/h2-3H,1H3,(H4,13,14,15,17).
What are the key properties of 3-(diaminomethylidene)-1-(2,6-dichloro-4-fluorophenyl)-1-methylurea?
3-(diaminomethylidene)-1-(2,6-dichloro-4-fluorophenyl)-1-methylurea has a molecular weight of 279.10 g/mol, XLogP of 1.96, 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-dichloro-4-fluorophenyl)-1-methylurea is sourced from PubChem (CID 21161364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).