1-(3-cyanopyrazin-2-yl)-3-[2-(2-fluorophenyl)ethyl]thiourea

C14H12FN5S — CID 19703623

IUPAC1-(3-cyanopyrazin-2-yl)-3-[2-(2-fluorophenyl)ethyl]thiourea
SMILESN#Cc1nccnc1NC(=S)NCCc1ccccc1F
InChIInChI=1S/C14H12FN5S/c15-11-4-2-1-3-10(11)5-6-19-14(21)20-13-12(9-16)17-7-8-18-13/h1-4,7-8H,5-6H2,(H2,18,19,20,21)
InChIKeyZVWJWJQOWLOOLF-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.02
Rot. Bonds4

About 1-(3-cyanopyrazin-2-yl)-3-[2-(2-fluorophenyl)ethyl]thiourea

1-(3-cyanopyrazin-2-yl)-3-[2-(2-fluorophenyl)ethyl]thiourea (PubChem CID 19703623) has the molecular formula C14H12FN5S and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-(3-cyanopyrazin-2-yl)-3-[2-(2-fluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-cyanopyrazin-2-yl)-3-[2-(2-fluorophenyl)ethyl]thiourea
PubChem CID19703623
Molecular FormulaC14H12FN5S
Molecular Weight301.35 g/mol
Exact Mass301.08
IUPAC Name1-(3-cyanopyrazin-2-yl)-3-[2-(2-fluorophenyl)ethyl]thiourea
SMILESN#Cc1nccnc1NC(=S)NCCc1ccccc1F
InChIInChI=1S/C14H12FN5S/c15-11-4-2-1-3-10(11)5-6-19-14(21)20-13-12(9-16)17-7-8-18-13/h1-4,7-8H,5-6H2,(H2,18,19,20,21)
InChIKeyZVWJWJQOWLOOLF-UHFFFAOYSA-N
XLogP2.02
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2-fluorophenyl)ethylamino]methyl]pyridine-2-carbonitrile
CID 62895527
1-[2-(2-chlorophenyl)ethyl]-3-(3-chloropyrazin-2-yl)thiourea
CID 19704090
1-(3-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]thiourea
CID 19704036
1-(3-chloropyrazin-2-yl)-3-[2-(2-methylphenyl)ethyl]thiourea
CID 19703624
3-chloro-2-[2-(2-fluorophenyl)ethylamino]pyridine-4-carbonitrile
CID 107056743
1-[2-(2-fluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]thiourea
CID 59906680
3-[2-(2-chlorophenyl)ethylamino]pyrazine-2-carbonitrile
CID 133284402
1-(3-chloro-2-pyridinyl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea
CID 22923258
3-[2-(5-bromo-2-fluorophenyl)ethylamino]pyrazine-2-carbonitrile
CID 133284298
1-pyridin-2-yl-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea
CID 19703878
N-[2-(2-fluorophenyl)ethyl]-N'-(1,3-thiazol-2-yl)oxamide
CID 2266097
1-(3-ethyl-2-pyridinyl)-3-[2-(3-fluorophenyl)ethyl]thiourea
CID 19703423

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanopyrazin-2-yl)-3-[2-(2-fluorophenyl)ethyl]thiourea?
The IUPAC name of 1-(3-cyanopyrazin-2-yl)-3-[2-(2-fluorophenyl)ethyl]thiourea (CID 19703623) is 1-(3-cyanopyrazin-2-yl)-3-[2-(2-fluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-cyanopyrazin-2-yl)-3-[2-(2-fluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(3-cyanopyrazin-2-yl)-3-[2-(2-fluorophenyl)ethyl]thiourea is N#Cc1nccnc1NC(=S)NCCc1ccccc1F.
What is the InChIKey of 1-(3-cyanopyrazin-2-yl)-3-[2-(2-fluorophenyl)ethyl]thiourea?
The InChIKey is ZVWJWJQOWLOOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5S/c15-11-4-2-1-3-10(11)5-6-19-14(21)20-13-12(9-16)17-7-8-18-13/h1-4,7-8H,5-6H2,(H2,18,19,20,21).
What are the key properties of 1-(3-cyanopyrazin-2-yl)-3-[2-(2-fluorophenyl)ethyl]thiourea?
1-(3-cyanopyrazin-2-yl)-3-[2-(2-fluorophenyl)ethyl]thiourea has a molecular weight of 301.35 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanopyrazin-2-yl)-3-[2-(2-fluorophenyl)ethyl]thiourea is sourced from PubChem (CID 19703623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).