1-(diaminomethylidene)-3-[2-propyl-6-(trifluoromethyl)phenyl]urea

C12H15F3N4O — CID 22769606

IUPAC1-(diaminomethylidene)-3-[2-propyl-6-(trifluoromethyl)phenyl]urea
SMILESCCCc1cccc(C(F)(F)F)c1NC(=O)N=C(N)N
InChIInChI=1S/C12H15F3N4O/c1-2-4-7-5-3-6-8(12(13,14)15)9(7)18-11(20)19-10(16)17/h3,5-6H,2,4H2,1H3,(H5,16,17,18,19,20)
InChIKeyVWFSBGOABDNNAV-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.46
Rot. Bonds3

About 1-(diaminomethylidene)-3-[2-propyl-6-(trifluoromethyl)phenyl]urea

1-(diaminomethylidene)-3-[2-propyl-6-(trifluoromethyl)phenyl]urea (PubChem CID 22769606) has the molecular formula C12H15F3N4O and a molecular weight of 288.27 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-[2-propyl-6-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-[2-propyl-6-(trifluoromethyl)phenyl]urea
PubChem CID22769606
Molecular FormulaC12H15F3N4O
Molecular Weight288.27 g/mol
Exact Mass288.12
IUPAC Name1-(diaminomethylidene)-3-[2-propyl-6-(trifluoromethyl)phenyl]urea
SMILESCCCc1cccc(C(F)(F)F)c1NC(=O)N=C(N)N
InChIInChI=1S/C12H15F3N4O/c1-2-4-7-5-3-6-8(12(13,14)15)9(7)18-11(20)19-10(16)17/h3,5-6H,2,4H2,1H3,(H5,16,17,18,19,20)
InChIKeyVWFSBGOABDNNAV-UHFFFAOYSA-N
XLogP2.46
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.46
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'}

Analyze 1-(diaminomethylidene)-3-[2-propyl-6-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(diaminomethylidene)-3-(2-ethyl-6-propan-2-ylphenyl)urea
CID 22769635
1-(diaminomethylidene)-3-(2,6-dimethylphenyl)urea;hydrochloride
CID 3052078
N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide
CID 18925631
sodium;hydride;2-propyl-6-(trifluoromethyl)benzenesulfonic acid
CID 173302171
[2-fluoro-6-(trifluoromethyl)phenyl]urea
CID 83403332
1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)urea
CID 3043990
N-[2-chloro-6-(trifluoromethyl)phenyl]propanamide
CID 64591639
2,2,2-trifluoroethyl N-(2,6-diethylphenyl)carbamate
CID 39871495
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418951
2-(aminomethyl)-N-[2-chloro-6-(trifluoromethyl)phenyl]butanamide
CID 65225587
1-[2-ethyl-6-(trifluoromethyl)phenyl]ethanone
CID 149400336
methyl 2-ethyl-6-(trifluoromethyl)benzoate
CID 162602543

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-3-[2-propyl-6-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(diaminomethylidene)-3-[2-propyl-6-(trifluoromethyl)phenyl]urea (CID 22769606) is 1-(diaminomethylidene)-3-[2-propyl-6-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(diaminomethylidene)-3-[2-propyl-6-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(diaminomethylidene)-3-[2-propyl-6-(trifluoromethyl)phenyl]urea is CCCc1cccc(C(F)(F)F)c1NC(=O)N=C(N)N.
What is the InChIKey of 1-(diaminomethylidene)-3-[2-propyl-6-(trifluoromethyl)phenyl]urea?
The InChIKey is VWFSBGOABDNNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O/c1-2-4-7-5-3-6-8(12(13,14)15)9(7)18-11(20)19-10(16)17/h3,5-6H,2,4H2,1H3,(H5,16,17,18,19,20).
What are the key properties of 1-(diaminomethylidene)-3-[2-propyl-6-(trifluoromethyl)phenyl]urea?
1-(diaminomethylidene)-3-[2-propyl-6-(trifluoromethyl)phenyl]urea has a molecular weight of 288.27 g/mol, XLogP of 2.46, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-[2-propyl-6-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 22769606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).