1-pyridin-2-yl-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea

C14H12F3N3S — CID 19703878

IUPAC1-pyridin-2-yl-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea
SMILESFc1ccc(CCNC(=S)Nc2ccccn2)c(F)c1F
InChIInChI=1S/C14H12F3N3S/c15-10-5-4-9(12(16)13(10)17)6-8-19-14(21)20-11-3-1-2-7-18-11/h1-5,7H,6,8H2,(H2,18,19,20,21)
InChIKeyZWEBXBFTKQJICP-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.03
Rot. Bonds4

About 1-pyridin-2-yl-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea

1-pyridin-2-yl-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea (PubChem CID 19703878) has the molecular formula C14H12F3N3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 1-pyridin-2-yl-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-pyridin-2-yl-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea
PubChem CID19703878
Molecular FormulaC14H12F3N3S
Molecular Weight311.33 g/mol
Exact Mass311.07
IUPAC Name1-pyridin-2-yl-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea
SMILESFc1ccc(CCNC(=S)Nc2ccccn2)c(F)c1F
InChIInChI=1S/C14H12F3N3S/c15-10-5-4-9(12(16)13(10)17)6-8-19-14(21)20-11-3-1-2-7-18-11/h1-5,7H,6,8H2,(H2,18,19,20,21)
InChIKeyZWEBXBFTKQJICP-UHFFFAOYSA-N
XLogP3.03
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-pyridinyl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea
CID 22923258
1-(1H-imidazol-2-yl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea
CID 19703302
1-[2-(3-fluorophenyl)ethyl]-3-pyridin-2-ylthiourea
CID 19703456
N-[2-(2,3,4-trifluorophenyl)ethyl]pyridine-2-carboxamide
CID 110481973
1-[2-(3-methoxyphenyl)ethyl]-3-pyridin-2-ylthiourea
CID 19703834
1-pyridazin-3-yl-3-(2-pyridin-2-ylethyl)thiourea
CID 3002132
1-(2-piperidin-1-ylethyl)-3-pyridin-2-ylthiourea
CID 3002933
1-(2-methylprop-2-enyl)-3-pyridin-2-ylthiourea
CID 780336
1-(3-cyanopyrazin-2-yl)-3-[2-(2-fluorophenyl)ethyl]thiourea
CID 19703623
1-(3-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]thiourea
CID 19704036
1-(2,4-difluorophenyl)-3-(2-pyridin-2-ylethyl)thiourea
CID 2730114
1-[2-(2-methoxyphenyl)ethyl]-3-pyrimidin-4-ylthiourea
CID 19703760

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-yl-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea?
The IUPAC name of 1-pyridin-2-yl-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea (CID 19703878) is 1-pyridin-2-yl-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-pyridin-2-yl-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-pyridin-2-yl-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea is Fc1ccc(CCNC(=S)Nc2ccccn2)c(F)c1F.
What is the InChIKey of 1-pyridin-2-yl-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea?
The InChIKey is ZWEBXBFTKQJICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3S/c15-10-5-4-9(12(16)13(10)17)6-8-19-14(21)20-11-3-1-2-7-18-11/h1-5,7H,6,8H2,(H2,18,19,20,21).
What are the key properties of 1-pyridin-2-yl-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea?
1-pyridin-2-yl-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea has a molecular weight of 311.33 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-yl-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea is sourced from PubChem (CID 19703878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).