1-(diaminomethylidene)-3-[(2-fluorophenyl)methyl]urea

C9H11FN4O — CID 19360544

IUPAC1-(diaminomethylidene)-3-[(2-fluorophenyl)methyl]urea
SMILESNC(N)=NC(=O)NCc1ccccc1F
InChIInChI=1S/C9H11FN4O/c10-7-4-2-1-3-6(7)5-13-9(15)14-8(11)12/h1-4H,5H2,(H5,11,12,13,14,15)
InChIKeyLOYJCYVPEUTTRW-UHFFFAOYSA-N
MW210.21 g/mol
LogP0.31
Rot. Bonds2

About 1-(diaminomethylidene)-3-[(2-fluorophenyl)methyl]urea

1-(diaminomethylidene)-3-[(2-fluorophenyl)methyl]urea (PubChem CID 19360544) has the molecular formula C9H11FN4O and a molecular weight of 210.21 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-[(2-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-[(2-fluorophenyl)methyl]urea
PubChem CID19360544
Molecular FormulaC9H11FN4O
Molecular Weight210.21 g/mol
Exact Mass210.09
IUPAC Name1-(diaminomethylidene)-3-[(2-fluorophenyl)methyl]urea
SMILESNC(N)=NC(=O)NCc1ccccc1F
InChIInChI=1S/C9H11FN4O/c10-7-4-2-1-3-6(7)5-13-9(15)14-8(11)12/h1-4H,5H2,(H5,11,12,13,14,15)
InChIKeyLOYJCYVPEUTTRW-UHFFFAOYSA-N
XLogP0.31
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 50.31
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

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Benzylurea
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1-Benzyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
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1-(2-Fluorobenzyl)imidazolidin-2-one
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1-[(4-Fluorophenyl)methyl]imidazolidin-2-one
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CID 83032501
4-amino-2-(4-fluorophenyl)-2,5-dihydro-1H-1,3,5-triazin-6-one
CID 118577456
Biuret, 1-benzyl-
CID 48367
1-Benzyl-1-methylurea
CID 15676016
N-Benzyl-N'-tert-butylurea
CID 306574
[3-(phenylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]cyanamide
CID 944503

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-3-[(2-fluorophenyl)methyl]urea?
The IUPAC name of 1-(diaminomethylidene)-3-[(2-fluorophenyl)methyl]urea (CID 19360544) is 1-(diaminomethylidene)-3-[(2-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-(diaminomethylidene)-3-[(2-fluorophenyl)methyl]urea?
The canonical SMILES for 1-(diaminomethylidene)-3-[(2-fluorophenyl)methyl]urea is NC(N)=NC(=O)NCc1ccccc1F.
What is the InChIKey of 1-(diaminomethylidene)-3-[(2-fluorophenyl)methyl]urea?
The InChIKey is LOYJCYVPEUTTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN4O/c10-7-4-2-1-3-6(7)5-13-9(15)14-8(11)12/h1-4H,5H2,(H5,11,12,13,14,15).
What are the key properties of 1-(diaminomethylidene)-3-[(2-fluorophenyl)methyl]urea?
1-(diaminomethylidene)-3-[(2-fluorophenyl)methyl]urea has a molecular weight of 210.21 g/mol, XLogP of 0.31, 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-fluorophenyl)methyl]urea is sourced from PubChem (CID 19360544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).