1-(2,4-difluorophenyl)-3-(2-pyridin-2-ylethyl)thiourea

C14H13F2N3S — CID 2730114

IUPAC1-(2,4-difluorophenyl)-3-(2-pyridin-2-ylethyl)thiourea
SMILESFc1ccc(NC(=S)NCCc2ccccn2)c(F)c1
InChIInChI=1S/C14H13F2N3S/c15-10-4-5-13(12(16)9-10)19-14(20)18-8-6-11-3-1-2-7-17-11/h1-5,7,9H,6,8H2,(H2,18,19,20)
InChIKeyWIBODTSCXYEURB-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.89
Rot. Bonds4

About 1-(2,4-difluorophenyl)-3-(2-pyridin-2-ylethyl)thiourea

1-(2,4-difluorophenyl)-3-(2-pyridin-2-ylethyl)thiourea (PubChem CID 2730114) has the molecular formula C14H13F2N3S and a molecular weight of 293.34 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-(2-pyridin-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-(2-pyridin-2-ylethyl)thiourea
PubChem CID2730114
Molecular FormulaC14H13F2N3S
Molecular Weight293.34 g/mol
Exact Mass293.08
IUPAC Name1-(2,4-difluorophenyl)-3-(2-pyridin-2-ylethyl)thiourea
SMILESFc1ccc(NC(=S)NCCc2ccccn2)c(F)c1
InChIInChI=1S/C14H13F2N3S/c15-10-4-5-13(12(16)9-10)19-14(20)18-8-6-11-3-1-2-7-17-11/h1-5,7,9H,6,8H2,(H2,18,19,20)
InChIKeyWIBODTSCXYEURB-UHFFFAOYSA-N
XLogP2.89
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-(2-pyridin-2-ylethyl)benzamide
CID 51164132
1-(5-chloro-2-methoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea
CID 3421274
2-(2,4-difluorophenoxy)-N-(2-pyridin-2-ylethyl)acetamide
CID 31971931
1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111782064
N-(2,4-difluorophenyl)-2-[methyl(2-pyridin-2-ylethyl)amino]acetamide
CID 171701675
1-pyridazin-3-yl-3-(2-pyridin-2-ylethyl)thiourea
CID 3002132
1-(2,4-difluorophenyl)-3-(pyridine-2-carbonylamino)thiourea
CID 17373384
1-(2,4-difluorophenyl)-3-hexylthiourea
CID 19650768
2-chloro-4-fluoro-N-(2-pyridin-2-ylethyl)aniline
CID 60721568
1-(2,4-difluorophenyl)-3-octylthiourea
CID 19651018
1-[2-(3-fluorophenyl)ethyl]-3-pyridin-2-ylthiourea
CID 19703456
1-(2-chloro-4-fluorophenyl)-3-(2-phenylethyl)thiourea
CID 8669067

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-(2-pyridin-2-ylethyl)thiourea (CID 2730114) is 1-(2,4-difluorophenyl)-3-(2-pyridin-2-ylethyl)thiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-(2-pyridin-2-ylethyl)thiourea is Fc1ccc(NC(=S)NCCc2ccccn2)c(F)c1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The InChIKey is WIBODTSCXYEURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3S/c15-10-4-5-13(12(16)9-10)19-14(20)18-8-6-11-3-1-2-7-17-11/h1-5,7,9H,6,8H2,(H2,18,19,20).
What are the key properties of 1-(2,4-difluorophenyl)-3-(2-pyridin-2-ylethyl)thiourea?
1-(2,4-difluorophenyl)-3-(2-pyridin-2-ylethyl)thiourea has a molecular weight of 293.34 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-(2-pyridin-2-ylethyl)thiourea is sourced from PubChem (CID 2730114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).