1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea

C16H15FN4S — CID 2818689

IUPAC1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESN#CCCN(Cc1cccnc1)C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C16H15FN4S/c17-14-4-6-15(7-5-14)20-16(22)21(10-2-8-18)12-13-3-1-9-19-11-13/h1,3-7,9,11H,2,10,12H2,(H,20,22)
InChIKeyWDSAKQOIEOAUHC-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.33
Rot. Bonds5

About 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea

1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 2818689) has the molecular formula C16H15FN4S and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID2818689
Molecular FormulaC16H15FN4S
Molecular Weight314.39 g/mol
Exact Mass314.10
IUPAC Name1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESN#CCCN(Cc1cccnc1)C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C16H15FN4S/c17-14-4-6-15(7-5-14)20-16(22)21(10-2-8-18)12-13-3-1-9-19-11-13/h1,3-7,9,11H,2,10,12H2,(H,20,22)
InChIKeyWDSAKQOIEOAUHC-UHFFFAOYSA-N
XLogP3.33
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 3626402
ethyl 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate
CID 3846043
1-(2-cyanoethyl)-3-cyclohexyl-1-(pyridin-3-ylmethyl)thiourea
CID 3968740
1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea
CID 2282452
N-(2-cyanoethyl)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(pyridin-3-ylmethyl)acetamide
CID 86864868
3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4160320
1-(2-cyanoethyl)-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2533954
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4070113
(1R)-2,2-dichloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide
CID 2375904
1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115667786
N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 115496717
5-bromo-2-chloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]benzamide
CID 2377960

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea (CID 2818689) is 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea is N#CCCN(Cc1cccnc1)C(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is WDSAKQOIEOAUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4S/c17-14-4-6-15(7-5-14)20-16(22)21(10-2-8-18)12-13-3-1-9-19-11-13/h1,3-7,9,11H,2,10,12H2,(H,20,22).
What are the key properties of 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea?
1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 314.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 2818689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).