1-(2-cyano-4-fluorophenyl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea

C16H17FN4OS — CID 78838929

IUPAC1-(2-cyano-4-fluorophenyl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea
SMILESCN(C)C(CNC(=O)Nc1ccc(F)cc1C#N)c1cccs1
InChIInChI=1S/C16H17FN4OS/c1-21(2)14(15-4-3-7-23-15)10-19-16(22)20-13-6-5-12(17)8-11(13)9-18/h3-8,14H,10H2,1-2H3,(H2,19,20,22)
InChIKeyAGKHMCXFYWKHFI-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.18
Rot. Bonds5

About 1-(2-cyano-4-fluorophenyl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea

1-(2-cyano-4-fluorophenyl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea (PubChem CID 78838929) has the molecular formula C16H17FN4OS and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-(2-cyano-4-fluorophenyl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea.

Molecular Properties

Compound Name1-(2-cyano-4-fluorophenyl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea
PubChem CID78838929
Molecular FormulaC16H17FN4OS
Molecular Weight332.40 g/mol
Exact Mass332.11
IUPAC Name1-(2-cyano-4-fluorophenyl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea
SMILESCN(C)C(CNC(=O)Nc1ccc(F)cc1C#N)c1cccs1
InChIInChI=1S/C16H17FN4OS/c1-21(2)14(15-4-3-7-23-15)10-19-16(22)20-13-6-5-12(17)8-11(13)9-18/h3-8,14H,10H2,1-2H3,(H2,19,20,22)
InChIKeyAGKHMCXFYWKHFI-UHFFFAOYSA-N
XLogP3.18
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-cyano-4-fluorophenyl)-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]urea
CID 78839937
1-(2-cyano-4-fluorophenyl)-3-[2-(N-methylanilino)propyl]urea
CID 78896423
4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 82016044
3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid
CID 82683792
1-(2-cyano-4-fluorophenyl)-3-[2-(2-hydroxyethyl)pentyl]urea
CID 111926815
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-2-(4-fluorophenyl)acetamide
CID 30834307
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea
CID 51945229
1-(2-cyano-4-fluorophenyl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111926804
1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115577068
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide
CID 78839111
1-(4-chlorophenyl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea
CID 18588947
1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111926832

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea?
The IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea (CID 78838929) is 1-(2-cyano-4-fluorophenyl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea.
What is the SMILES notation for 1-(2-cyano-4-fluorophenyl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea?
The canonical SMILES for 1-(2-cyano-4-fluorophenyl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea is CN(C)C(CNC(=O)Nc1ccc(F)cc1C#N)c1cccs1.
What is the InChIKey of 1-(2-cyano-4-fluorophenyl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea?
The InChIKey is AGKHMCXFYWKHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4OS/c1-21(2)14(15-4-3-7-23-15)10-19-16(22)20-13-6-5-12(17)8-11(13)9-18/h3-8,14H,10H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(2-cyano-4-fluorophenyl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea?
1-(2-cyano-4-fluorophenyl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea has a molecular weight of 332.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-fluorophenyl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea is sourced from PubChem (CID 78838929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).