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

C8H8ClFN4O — CID 3043990

IUPAC1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea
SMILESNC(N)=NC(=O)Nc1c(F)cccc1Cl
InChIInChI=1S/C8H8ClFN4O/c9-4-2-1-3-5(10)6(4)13-8(15)14-7(11)12/h1-3H,(H5,11,12,13,14,15)
InChIKeyOXFPIUXTFWKNRQ-UHFFFAOYSA-N
MW230.63 g/mol
LogP1.28
Rot. Bonds1

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

1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea (PubChem CID 3043990) has the molecular formula C8H8ClFN4O and a molecular weight of 230.63 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea
PubChem CID3043990
Molecular FormulaC8H8ClFN4O
Molecular Weight230.63 g/mol
Exact Mass230.04
IUPAC Name1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea
SMILESNC(N)=NC(=O)Nc1c(F)cccc1Cl
InChIInChI=1S/C8H8ClFN4O/c9-4-2-1-3-5(10)6(4)13-8(15)14-7(11)12/h1-3H,(H5,11,12,13,14,15)
InChIKeyOXFPIUXTFWKNRQ-UHFFFAOYSA-N
XLogP1.28
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.63
LogP ≤ 51.28
H-Bond Donors ≤ 53
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

(1E)-1-[amino-(2-chloro-6-fluoroanilino)methylidene]-2-methylguanidine
CID 20543679
1-(2-chloro-6-fluorophenyl)-3-methylurea
CID 21161279
(2S)-2-amino-N-(2-chloro-6-fluorophenyl)propanamide
CID 104877858
1-(diaminomethylidene)-3-(2,6-dimethylphenyl)urea;hydrochloride
CID 3052078
4-amino-N-[(2-chloro-6-fluorophenyl)carbamoyl]benzamide
CID 108896594
N-[4-[(2-chloro-6-fluorophenyl)carbamoylamino]phenyl]acetamide
CID 108896360
N-(2-chloro-6-fluorophenyl)-3,5-dihydroxybenzamide
CID 107704313
3-(2-chloro-6-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114899076
1-(2-chloro-6-fluorophenyl)-3-cyclopropylurea
CID 108896615
(2R)-2-amino-N-(2-chloro-6-fluorophenyl)pentanamide
CID 107570747
5-amino-N-(2-chloro-6-fluorophenyl)pyrazine-2-carboxamide
CID 107377043
N-(2-chloro-6-fluorophenyl)-2-(4-sulfanylphenyl)acetamide
CID 107036138

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea (CID 3043990) is 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea is NC(N)=NC(=O)Nc1c(F)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea?
The InChIKey is OXFPIUXTFWKNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFN4O/c9-4-2-1-3-5(10)6(4)13-8(15)14-7(11)12/h1-3H,(H5,11,12,13,14,15).
What are the key properties of 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea?
1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea has a molecular weight of 230.63 g/mol, XLogP of 1.28, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea is sourced from PubChem (CID 3043990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).