1-(5-chloro-2-pyridinyl)-3-[2-(2,3,6-trifluorophenyl)ethyl]thiourea

C14H11ClF3N3S — CID 3001132

IUPAC1-(5-chloro-2-pyridinyl)-3-[2-(2,3,6-trifluorophenyl)ethyl]thiourea
SMILESFc1ccc(F)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F
InChIInChI=1S/C14H11ClF3N3S/c15-8-1-4-12(20-7-8)21-14(22)19-6-5-9-10(16)2-3-11(17)13(9)18/h1-4,7H,5-6H2,(H2,19,20,21,22)
InChIKeyPTDXDABPGYTIMX-UHFFFAOYSA-N
MW345.78 g/mol
LogP3.68
Rot. Bonds4

About 1-(5-chloro-2-pyridinyl)-3-[2-(2,3,6-trifluorophenyl)ethyl]thiourea

1-(5-chloro-2-pyridinyl)-3-[2-(2,3,6-trifluorophenyl)ethyl]thiourea (PubChem CID 3001132) has the molecular formula C14H11ClF3N3S and a molecular weight of 345.78 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-3-[2-(2,3,6-trifluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-3-[2-(2,3,6-trifluorophenyl)ethyl]thiourea
PubChem CID3001132
Molecular FormulaC14H11ClF3N3S
Molecular Weight345.78 g/mol
Exact Mass345.03
IUPAC Name1-(5-chloro-2-pyridinyl)-3-[2-(2,3,6-trifluorophenyl)ethyl]thiourea
SMILESFc1ccc(F)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F
InChIInChI=1S/C14H11ClF3N3S/c15-8-1-4-12(20-7-8)21-14(22)19-6-5-9-10(16)2-3-11(17)13(9)18/h1-4,7H,5-6H2,(H2,19,20,21,22)
InChIKeyPTDXDABPGYTIMX-UHFFFAOYSA-N
XLogP3.68
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[2-(2,3,6-trifluorophenyl)ethyl]thiourea?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[2-(2,3,6-trifluorophenyl)ethyl]thiourea (CID 3001132) is 1-(5-chloro-2-pyridinyl)-3-[2-(2,3,6-trifluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-3-[2-(2,3,6-trifluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-3-[2-(2,3,6-trifluorophenyl)ethyl]thiourea is Fc1ccc(F)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-3-[2-(2,3,6-trifluorophenyl)ethyl]thiourea?
The InChIKey is PTDXDABPGYTIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3S/c15-8-1-4-12(20-7-8)21-14(22)19-6-5-9-10(16)2-3-11(17)13(9)18/h1-4,7H,5-6H2,(H2,19,20,21,22).
What are the key properties of 1-(5-chloro-2-pyridinyl)-3-[2-(2,3,6-trifluorophenyl)ethyl]thiourea?
1-(5-chloro-2-pyridinyl)-3-[2-(2,3,6-trifluorophenyl)ethyl]thiourea has a molecular weight of 345.78 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-3-[2-(2,3,6-trifluorophenyl)ethyl]thiourea is sourced from PubChem (CID 3001132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).