1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylurea

C9H10BrClN4O — CID 21161328

IUPAC1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylurea
SMILESCN(C(=O)N=C(N)N)c1ccc(Br)cc1Cl
InChIInChI=1S/C9H10BrClN4O/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)
InChIKeyJELSPJWMMJIKGX-UHFFFAOYSA-N
MW305.56 g/mol
LogP1.93
Rot. Bonds1

About 1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylurea

1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylurea (PubChem CID 21161328) has the molecular formula C9H10BrClN4O and a molecular weight of 305.56 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylurea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylurea
PubChem CID21161328
Molecular FormulaC9H10BrClN4O
Molecular Weight305.56 g/mol
Exact Mass303.97
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylurea
SMILESCN(C(=O)N=C(N)N)c1ccc(Br)cc1Cl
InChIInChI=1S/C9H10BrClN4O/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)
InChIKeyJELSPJWMMJIKGX-UHFFFAOYSA-N
XLogP1.93
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.56
LogP ≤ 51.93
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylurea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylurea (CID 21161328) is 1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylurea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylurea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylurea is CN(C(=O)N=C(N)N)c1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylurea?
The InChIKey is JELSPJWMMJIKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClN4O/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-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylurea?
1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylurea has a molecular weight of 305.56 g/mol, XLogP of 1.93, 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-chlorophenyl)-3-(diaminomethylidene)-1-methylurea is sourced from PubChem (CID 21161328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).