1-(diaminomethylidene)-3-[(2,5-difluorophenyl)methyl]urea;hydrochloride

C9H11ClF2N4O — CID 19360530

IUPAC1-(diaminomethylidene)-3-[(2,5-difluorophenyl)methyl]urea;hydrochloride
SMILESCl.NC(N)=NC(=O)NCc1cc(F)ccc1F
InChIInChI=1S/C9H10F2N4O.ClH/c10-6-1-2-7(11)5(3-6)4-14-9(16)15-8(12)13;/h1-3H,4H2,(H5,12,13,14,15,16);1H
InChIKeyFYGQFSWSLTWXEY-UHFFFAOYSA-N
MW264.66 g/mol
LogP0.87
Rot. Bonds2

About 1-(diaminomethylidene)-3-[(2,5-difluorophenyl)methyl]urea;hydrochloride

1-(diaminomethylidene)-3-[(2,5-difluorophenyl)methyl]urea;hydrochloride (PubChem CID 19360530) has the molecular formula C9H11ClF2N4O and a molecular weight of 264.66 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-[(2,5-difluorophenyl)methyl]urea;hydrochloride.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-[(2,5-difluorophenyl)methyl]urea;hydrochloride
PubChem CID19360530
Molecular FormulaC9H11ClF2N4O
Molecular Weight264.66 g/mol
Exact Mass264.06
IUPAC Name1-(diaminomethylidene)-3-[(2,5-difluorophenyl)methyl]urea;hydrochloride
SMILESCl.NC(N)=NC(=O)NCc1cc(F)ccc1F
InChIInChI=1S/C9H10F2N4O.ClH/c10-6-1-2-7(11)5(3-6)4-14-9(16)15-8(12)13;/h1-3H,4H2,(H5,12,13,14,15,16);1H
InChIKeyFYGQFSWSLTWXEY-UHFFFAOYSA-N
XLogP0.87
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.66
LogP ≤ 50.87
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

(2,5-difluorophenyl)methylcarbamic acid
CID 21076562
(2,5-difluorophenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride
CID 19360584
2-[(2,5-difluorophenyl)methylamino]ethylurea
CID 83111439
N-[(2,5-difluorophenyl)methyl]-2-hydrazinyl-2-oxoacetamide
CID 63791911
2-(2,5-difluorophenyl)ethylurea
CID 115168493
N-[(2,5-difluorophenyl)methyl]-5-fluoro-2-hydroxybenzamide
CID 79880980
N-[(2,5-difluorophenyl)methyl]-3-oxobutanamide
CID 63795355
2-[4-(aminomethyl)phenyl]-N-[(2,5-difluorophenyl)methyl]acetamide
CID 63793376
N-[(2,5-difluorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80594714
2-(2,5-difluorophenyl)acetamide
CID 21245498
methyl 3-[(2,5-difluorophenyl)methylamino]-3-oxopropanoate
CID 115174318
3-amino-N-[(2,5-difluorophenyl)methyl]-2,2,3-trimethylbutanamide
CID 65266703

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-3-[(2,5-difluorophenyl)methyl]urea;hydrochloride?
The IUPAC name of 1-(diaminomethylidene)-3-[(2,5-difluorophenyl)methyl]urea;hydrochloride (CID 19360530) is 1-(diaminomethylidene)-3-[(2,5-difluorophenyl)methyl]urea;hydrochloride.
What is the SMILES notation for 1-(diaminomethylidene)-3-[(2,5-difluorophenyl)methyl]urea;hydrochloride?
The canonical SMILES for 1-(diaminomethylidene)-3-[(2,5-difluorophenyl)methyl]urea;hydrochloride is Cl.NC(N)=NC(=O)NCc1cc(F)ccc1F.
What is the InChIKey of 1-(diaminomethylidene)-3-[(2,5-difluorophenyl)methyl]urea;hydrochloride?
The InChIKey is FYGQFSWSLTWXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N4O.ClH/c10-6-1-2-7(11)5(3-6)4-14-9(16)15-8(12)13;/h1-3H,4H2,(H5,12,13,14,15,16);1H.
What are the key properties of 1-(diaminomethylidene)-3-[(2,5-difluorophenyl)methyl]urea;hydrochloride?
1-(diaminomethylidene)-3-[(2,5-difluorophenyl)methyl]urea;hydrochloride has a molecular weight of 264.66 g/mol, XLogP of 0.87, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-[(2,5-difluorophenyl)methyl]urea;hydrochloride is sourced from PubChem (CID 19360530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).