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

C9H10ClFN4O — CID 20543655

IUPAC1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea
SMILESCN(C(=O)N=C(N)N)c1c(F)cccc1Cl
InChIInChI=1S/C9H10ClFN4O/c1-15(9(16)14-8(12)13)7-5(10)3-2-4-6(7)11/h2-4H,1H3,(H4,12,13,14,16)
InChIKeySELMTSRRPHOXHD-UHFFFAOYSA-N
MW244.66 g/mol
LogP1.31
Rot. Bonds1

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

1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea (PubChem CID 20543655) has the molecular formula C9H10ClFN4O and a molecular weight of 244.66 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea
PubChem CID20543655
Molecular FormulaC9H10ClFN4O
Molecular Weight244.66 g/mol
Exact Mass244.05
IUPAC Name1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea
SMILESCN(C(=O)N=C(N)N)c1c(F)cccc1Cl
InChIInChI=1S/C9H10ClFN4O/c1-15(9(16)14-8(12)13)7-5(10)3-2-4-6(7)11/h2-4H,1H3,(H4,12,13,14,16)
InChIKeySELMTSRRPHOXHD-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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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea (CID 20543655) is 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea is CN(C(=O)N=C(N)N)c1c(F)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea?
The InChIKey is SELMTSRRPHOXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFN4O/c1-15(9(16)14-8(12)13)7-5(10)3-2-4-6(7)11/h2-4H,1H3,(H4,12,13,14,16).
What are the key properties of 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea?
1-(2-chloro-6-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-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylurea is sourced from PubChem (CID 20543655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).