1-(3-chloro-2-pyridinyl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea

C14H11ClF3N3S — CID 22923258

IUPAC1-(3-chloro-2-pyridinyl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea
SMILESFc1ccc(CCNC(=S)Nc2ncccc2Cl)c(F)c1F
InChIInChI=1S/C14H11ClF3N3S/c15-9-2-1-6-19-13(9)21-14(22)20-7-5-8-3-4-10(16)12(18)11(8)17/h1-4,6H,5,7H2,(H2,19,20,21,22)
InChIKeyNNVIQVZHEWAQKO-UHFFFAOYSA-N
MW345.78 g/mol
LogP3.68
Rot. Bonds4

About 1-(3-chloro-2-pyridinyl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea

1-(3-chloro-2-pyridinyl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea (PubChem CID 22923258) has the molecular formula C14H11ClF3N3S and a molecular weight of 345.78 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea
PubChem CID22923258
Molecular FormulaC14H11ClF3N3S
Molecular Weight345.78 g/mol
Exact Mass345.03
IUPAC Name1-(3-chloro-2-pyridinyl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea
SMILESFc1ccc(CCNC(=S)Nc2ncccc2Cl)c(F)c1F
InChIInChI=1S/C14H11ClF3N3S/c15-9-2-1-6-19-13(9)21-14(22)20-7-5-8-3-4-10(16)12(18)11(8)17/h1-4,6H,5,7H2,(H2,19,20,21,22)
InChIKeyNNVIQVZHEWAQKO-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_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-pyridin-2-yl-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea
CID 19703878
1-(1H-imidazol-2-yl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea
CID 19703302
1-(3-chloro-2-pyridinyl)-3-[2-(2,6-dimethoxyphenyl)ethyl]thiourea
CID 19703713
1-[2-(2-chlorophenyl)ethyl]-3-(3-chloropyrazin-2-yl)thiourea
CID 19704090
1-(3-methyl-2-pyridinyl)-3-[2-(2,3,5-trichlorophenyl)ethyl]thiourea
CID 19704195
1-(3-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]thiourea
CID 19704036
1-[2-(2,6-dichlorophenyl)ethyl]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea
CID 19703483
N-[2-(2,3,4-trifluorophenyl)ethyl]pyridine-2-carboxamide
CID 110481973
1-(3-chloropyrazin-2-yl)-3-[2-(2,6-dichlorophenyl)ethyl]thiourea
CID 19704024
1-(3-cyanopyrazin-2-yl)-3-[2-(2-fluorophenyl)ethyl]thiourea
CID 19703623
1-(3-chloropyrazin-2-yl)-3-[2-(2-methylphenyl)ethyl]thiourea
CID 19703624
1-(3-ethyl-2-pyridinyl)-3-[2-(3-fluorophenyl)ethyl]thiourea
CID 19703423

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea (CID 22923258) is 1-(3-chloro-2-pyridinyl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea is Fc1ccc(CCNC(=S)Nc2ncccc2Cl)c(F)c1F.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea?
The InChIKey is NNVIQVZHEWAQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3S/c15-9-2-1-6-19-13(9)21-14(22)20-7-5-8-3-4-10(16)12(18)11(8)17/h1-4,6H,5,7H2,(H2,19,20,21,22).
What are the key properties of 1-(3-chloro-2-pyridinyl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea?
1-(3-chloro-2-pyridinyl)-3-[2-(2,3,4-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-(3-chloro-2-pyridinyl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea is sourced from PubChem (CID 22923258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).