1-(diaminomethylidene)-3-(4-fluoro-2-propylphenyl)urea

C11H15FN4O — CID 23348908

IUPAC1-(diaminomethylidene)-3-(4-fluoro-2-propylphenyl)urea
SMILESCCCc1cc(F)ccc1NC(=O)N=C(N)N
InChIInChI=1S/C11H15FN4O/c1-2-3-7-6-8(12)4-5-9(7)15-11(17)16-10(13)14/h4-6H,2-3H2,1H3,(H5,13,14,15,16,17)
InChIKeyCBGBYIYBRDPSGA-UHFFFAOYSA-N
MW238.27 g/mol
LogP1.58
Rot. Bonds3

About 1-(diaminomethylidene)-3-(4-fluoro-2-propylphenyl)urea

1-(diaminomethylidene)-3-(4-fluoro-2-propylphenyl)urea (PubChem CID 23348908) has the molecular formula C11H15FN4O and a molecular weight of 238.27 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-(4-fluoro-2-propylphenyl)urea.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-(4-fluoro-2-propylphenyl)urea
PubChem CID23348908
Molecular FormulaC11H15FN4O
Molecular Weight238.27 g/mol
Exact Mass238.12
IUPAC Name1-(diaminomethylidene)-3-(4-fluoro-2-propylphenyl)urea
SMILESCCCc1cc(F)ccc1NC(=O)N=C(N)N
InChIInChI=1S/C11H15FN4O/c1-2-3-7-6-8(12)4-5-9(7)15-11(17)16-10(13)14/h4-6H,2-3H2,1H3,(H5,13,14,15,16,17)
InChIKeyCBGBYIYBRDPSGA-UHFFFAOYSA-N
XLogP1.58
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.58
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

1-(diaminomethylidene)-3-(2-ethyl-4-methoxyphenyl)urea
CID 20543767
1-(diaminomethylidene)-3-[(2,5-difluorophenyl)methyl]urea;hydrochloride
CID 19360530
1-(diaminomethylidene)-3-[2-propyl-6-(trifluoromethyl)phenyl]urea
CID 22769606
N-[4-fluoro-2-(4-hydroxybutyl)phenyl]acetamide
CID 105482989
(2-ethyl-4-fluorophenyl)hydrazine
CID 131054552
bromo N-(2-ethyl-4-fluorophenyl)carbamate
CID 175405896
(2,5-difluorophenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride
CID 19360584
4-fluoro-2-propylaniline
CID 23348947
4-fluoro-2-methyl-N-(2-propylphenyl)benzamide
CID 115745651
N,2-diethyl-4-fluoroaniline
CID 23348964
N-(2,4-difluorophenyl)-5-methyl-4-propylthiophene-2-carboxamide
CID 9209398
1-(diaminomethylidene)-3-(4-ethyl-2-fluoro-6-methylphenyl)urea
CID 23348828

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-3-(4-fluoro-2-propylphenyl)urea?
The IUPAC name of 1-(diaminomethylidene)-3-(4-fluoro-2-propylphenyl)urea (CID 23348908) is 1-(diaminomethylidene)-3-(4-fluoro-2-propylphenyl)urea.
What is the SMILES notation for 1-(diaminomethylidene)-3-(4-fluoro-2-propylphenyl)urea?
The canonical SMILES for 1-(diaminomethylidene)-3-(4-fluoro-2-propylphenyl)urea is CCCc1cc(F)ccc1NC(=O)N=C(N)N.
What is the InChIKey of 1-(diaminomethylidene)-3-(4-fluoro-2-propylphenyl)urea?
The InChIKey is CBGBYIYBRDPSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN4O/c1-2-3-7-6-8(12)4-5-9(7)15-11(17)16-10(13)14/h4-6H,2-3H2,1H3,(H5,13,14,15,16,17).
What are the key properties of 1-(diaminomethylidene)-3-(4-fluoro-2-propylphenyl)urea?
1-(diaminomethylidene)-3-(4-fluoro-2-propylphenyl)urea has a molecular weight of 238.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-(4-fluoro-2-propylphenyl)urea is sourced from PubChem (CID 23348908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).