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

C9H9BrClFN4O — CID 21161259

IUPAC1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea
SMILESCN(C(=O)N=C(N)N)c1c(F)cc(Br)cc1Cl
InChIInChI=1S/C9H9BrClFN4O/c1-16(9(17)15-8(13)14)7-5(11)2-4(10)3-6(7)12/h2-3H,1H3,(H4,13,14,15,17)
InChIKeyKHQPWOJZFJYQHD-UHFFFAOYSA-N
MW323.55 g/mol
LogP2.07
Rot. Bonds1

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

1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea (PubChem CID 21161259) has the molecular formula C9H9BrClFN4O and a molecular weight of 323.55 g/mol. Its IUPAC name is 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea.

Molecular Properties

Compound Name1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea
PubChem CID21161259
Molecular FormulaC9H9BrClFN4O
Molecular Weight323.55 g/mol
Exact Mass321.96
IUPAC Name1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea
SMILESCN(C(=O)N=C(N)N)c1c(F)cc(Br)cc1Cl
InChIInChI=1S/C9H9BrClFN4O/c1-16(9(17)15-8(13)14)7-5(11)2-4(10)3-6(7)12/h2-3H,1H3,(H4,13,14,15,17)
InChIKeyKHQPWOJZFJYQHD-UHFFFAOYSA-N
XLogP2.07
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.55
LogP ≤ 52.07
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

1-(4-Bromo-2-chlorophenyl)-3-propan-2-ylurea
CID 6467204
1-(4-Bromo-2-chlorophenyl)-3-butan-2-ylurea
CID 6466772
N-allyl-N'-(4-bromo-2-chlorophenyl)urea
CID 6464536
4-[Amino(trifluoromethyl)amino]-1-(2-bromo-6-chlorophenyl)-1,3,5-triazin-2-one
CID 20452796
1-(2-Chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea
CID 20543655
3-(Diaminomethylidene)-1-(2,4-dichloro-6-fluorophenyl)-1-methylurea
CID 21161230
1-(4-Bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine
CID 21161233
1-(4-Bromo-2-chloro-6-fluorophenyl)-3-methylurea
CID 21161250
1-(4-Bromo-2,6-difluorophenyl)-3-(diaminomethylidene)-1-methylurea
CID 21161253
1-(2-Chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-propylurea
CID 21161309
3-(Diaminomethylidene)-1-(2,6-dichloro-4-fluorophenyl)-1-methylurea
CID 21161364
1-(2-Chloro-4-fluorophenyl)-3-(diaminomethylidene)-1-ethylurea
CID 21161403

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea?
The IUPAC name of 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea (CID 21161259) is 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea.
What is the SMILES notation for 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea?
The canonical SMILES for 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea is CN(C(=O)N=C(N)N)c1c(F)cc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea?
The InChIKey is KHQPWOJZFJYQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClFN4O/c1-16(9(17)15-8(13)14)7-5(11)2-4(10)3-6(7)12/h2-3H,1H3,(H4,13,14,15,17).
What are the key properties of 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea?
1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea has a molecular weight of 323.55 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea is sourced from PubChem (CID 21161259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).