N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(1,1,3,3-tetrafluoroprop-2-enylsulfanyl)propanethioamide

C16H15ClF4N4S2 — CID 90307183

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(1,1,3,3-tetrafluoroprop-2-enylsulfanyl)propanethioamide
SMILESCCN(C(=S)CCSC(F)(F)C=C(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C16H15ClF4N4S2/c1-2-24(14(26)5-7-27-16(20,21)8-13(18)19)12-10-25(23-15(12)17)11-4-3-6-22-9-11/h3-4,6,8-10H,2,5,7H2,1H3
InChIKeyXGIWHKPWUAMPRL-UHFFFAOYSA-N
MW438.90 g/mol
LogP5.57
Rot. Bonds8

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(1,1,3,3-tetrafluoroprop-2-enylsulfanyl)propanethioamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(1,1,3,3-tetrafluoroprop-2-enylsulfanyl)propanethioamide (PubChem CID 90307183) has the molecular formula C16H15ClF4N4S2 and a molecular weight of 438.90 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(1,1,3,3-tetrafluoroprop-2-enylsulfanyl)propanethioamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(1,1,3,3-tetrafluoroprop-2-enylsulfanyl)propanethioamide
PubChem CID90307183
Molecular FormulaC16H15ClF4N4S2
Molecular Weight438.90 g/mol
Exact Mass438.04
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(1,1,3,3-tetrafluoroprop-2-enylsulfanyl)propanethioamide
SMILESCCN(C(=S)CCSC(F)(F)C=C(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C16H15ClF4N4S2/c1-2-24(14(26)5-7-27-16(20,21)8-13(18)19)12-10-25(23-15(12)17)11-4-3-6-22-9-11/h3-4,6,8-10H,2,5,7H2,1H3
InChIKeyXGIWHKPWUAMPRL-UHFFFAOYSA-N
XLogP5.57
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.90
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(1,1,3,3-tetrafluoroprop-2-enylsulfanyl)propanethioamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(1,1,3,3-tetrafluoroprop-2-enylsulfanyl)propanethioamide (CID 90307183) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(1,1,3,3-tetrafluoroprop-2-enylsulfanyl)propanethioamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(1,1,3,3-tetrafluoroprop-2-enylsulfanyl)propanethioamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(1,1,3,3-tetrafluoroprop-2-enylsulfanyl)propanethioamide is CCN(C(=S)CCSC(F)(F)C=C(F)F)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(1,1,3,3-tetrafluoroprop-2-enylsulfanyl)propanethioamide?
The InChIKey is XGIWHKPWUAMPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF4N4S2/c1-2-24(14(26)5-7-27-16(20,21)8-13(18)19)12-10-25(23-15(12)17)11-4-3-6-22-9-11/h3-4,6,8-10H,2,5,7H2,1H3.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(1,1,3,3-tetrafluoroprop-2-enylsulfanyl)propanethioamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(1,1,3,3-tetrafluoroprop-2-enylsulfanyl)propanethioamide has a molecular weight of 438.90 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(1,1,3,3-tetrafluoroprop-2-enylsulfanyl)propanethioamide is sourced from PubChem (CID 90307183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).