N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide

C18H8Cl3F5N4S — CID 87544403

IUPACN-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide
SMILESCC(C#N)(Cn1cc2c(Cl)cc(Cl)c(Cl)c2n1)NC(=S)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H8Cl3F5N4S/c1-18(4-27,5-30-3-6-7(19)2-8(20)10(21)16(6)29-30)28-17(31)9-11(22)13(24)15(26)14(25)12(9)23/h2-3H,5H2,1H3,(H,28,31)
InChIKeyIRYYLRUYOGBYEA-UHFFFAOYSA-N
MW513.71 g/mol
LogP5.94
Rot. Bonds4

About N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide

N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide (PubChem CID 87544403) has the molecular formula C18H8Cl3F5N4S and a molecular weight of 513.71 g/mol. Its IUPAC name is N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide.

Molecular Properties

Compound NameN-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide
PubChem CID87544403
Molecular FormulaC18H8Cl3F5N4S
Molecular Weight513.71 g/mol
Exact Mass511.95
IUPAC NameN-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide
SMILESCC(C#N)(Cn1cc2c(Cl)cc(Cl)c(Cl)c2n1)NC(=S)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H8Cl3F5N4S/c1-18(4-27,5-30-3-6-7(19)2-8(20)10(21)16(6)29-30)28-17(31)9-11(22)13(24)15(26)14(25)12(9)23/h2-3H,5H2,1H3,(H,28,31)
InChIKeyIRYYLRUYOGBYEA-UHFFFAOYSA-N
XLogP5.94
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.71
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide?
The IUPAC name of N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide (CID 87544403) is N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide.
What is the SMILES notation for N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide?
The canonical SMILES for N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide is CC(C#N)(Cn1cc2c(Cl)cc(Cl)c(Cl)c2n1)NC(=S)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide?
The InChIKey is IRYYLRUYOGBYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl3F5N4S/c1-18(4-27,5-30-3-6-7(19)2-8(20)10(21)16(6)29-30)28-17(31)9-11(22)13(24)15(26)14(25)12(9)23/h2-3H,5H2,1H3,(H,28,31).
What are the key properties of N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide?
N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide has a molecular weight of 513.71 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide is sourced from PubChem (CID 87544403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).