1-(3-chloro-2-methylphenyl)-1-(2-cyano-5-fluoro-N-methylanilino)urea

C16H14ClFN4O — CID 22302169

IUPAC1-(3-chloro-2-methylphenyl)-1-(2-cyano-5-fluoro-N-methylanilino)urea
SMILESCc1c(Cl)cccc1N(C(N)=O)N(C)c1cc(F)ccc1C#N
InChIInChI=1S/C16H14ClFN4O/c1-10-13(17)4-3-5-14(10)22(16(20)23)21(2)15-8-12(18)7-6-11(15)9-19/h3-8H,1-2H3,(H2,20,23)
InChIKeyLRKRUYXBXMWFQL-UHFFFAOYSA-N
MW332.77 g/mol
LogP3.60
Rot. Bonds3

About 1-(3-chloro-2-methylphenyl)-1-(2-cyano-5-fluoro-N-methylanilino)urea

1-(3-chloro-2-methylphenyl)-1-(2-cyano-5-fluoro-N-methylanilino)urea (PubChem CID 22302169) has the molecular formula C16H14ClFN4O and a molecular weight of 332.77 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-1-(2-cyano-5-fluoro-N-methylanilino)urea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-1-(2-cyano-5-fluoro-N-methylanilino)urea
PubChem CID22302169
Molecular FormulaC16H14ClFN4O
Molecular Weight332.77 g/mol
Exact Mass332.08
IUPAC Name1-(3-chloro-2-methylphenyl)-1-(2-cyano-5-fluoro-N-methylanilino)urea
SMILESCc1c(Cl)cccc1N(C(N)=O)N(C)c1cc(F)ccc1C#N
InChIInChI=1S/C16H14ClFN4O/c1-10-13(17)4-3-5-14(10)22(16(20)23)21(2)15-8-12(18)7-6-11(15)9-19/h3-8H,1-2H3,(H2,20,23)
InChIKeyLRKRUYXBXMWFQL-UHFFFAOYSA-N
XLogP3.60
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(3-chloro-2-methylphenyl)-1-(2-cyano-5-fluoro-N-methylanilino)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

N-(2-cyanophenyl)-4-fluoro-2-iodo-N-methylbenzamide
CID 103841297
2-chloro-6-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid
CID 107905985
(2-cyano-5-fluorophenyl)methyl 2-amino-6-chlorobenzoate
CID 103760870
2-chloro-N-(2-cyano-4-fluorophenyl)-6-fluorobenzamide
CID 82016640
2-[amino-[(Z)-2-amino-3,3-dimethylbut-1-enyl]amino]-4-fluorobenzonitrile
CID 143464547
2-(2-amino-3,5-difluoro-N-methylanilino)benzonitrile
CID 115507173
1-(3-chloro-2-methylphenyl)-1-[4-cyano-2-(2-sulfamoylphenyl)phenyl]urea
CID 174407474
2-(2-amino-3-chloro-N-methylanilino)benzonitrile
CID 104834743
2-bromo-N-(3-chloro-2-methylphenyl)-4-fluorobenzamide
CID 24699585
2-chloro-6-(4-fluoro-N-methylanilino)benzonitrile
CID 62497066
(2-cyano-5-fluorophenyl) N,N-dimethylcarbamate
CID 58777394
1,2-dichlorobenzene;1,1-dimethylurea
CID 161139113

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-1-(2-cyano-5-fluoro-N-methylanilino)urea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-1-(2-cyano-5-fluoro-N-methylanilino)urea (CID 22302169) is 1-(3-chloro-2-methylphenyl)-1-(2-cyano-5-fluoro-N-methylanilino)urea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-1-(2-cyano-5-fluoro-N-methylanilino)urea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-1-(2-cyano-5-fluoro-N-methylanilino)urea is Cc1c(Cl)cccc1N(C(N)=O)N(C)c1cc(F)ccc1C#N.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-1-(2-cyano-5-fluoro-N-methylanilino)urea?
The InChIKey is LRKRUYXBXMWFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O/c1-10-13(17)4-3-5-14(10)22(16(20)23)21(2)15-8-12(18)7-6-11(15)9-19/h3-8H,1-2H3,(H2,20,23).
What are the key properties of 1-(3-chloro-2-methylphenyl)-1-(2-cyano-5-fluoro-N-methylanilino)urea?
1-(3-chloro-2-methylphenyl)-1-(2-cyano-5-fluoro-N-methylanilino)urea has a molecular weight of 332.77 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-1-(2-cyano-5-fluoro-N-methylanilino)urea is sourced from PubChem (CID 22302169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).