2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

C19H12Cl3F3N4S — CID 90854343

IUPAC2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1cc2c(Cl)cc(Cl)c(Cl)c2n1)c1cc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C19H12Cl3F3N4S/c1-18(7-26,12-4-9(19(23,24)25)2-3-10(12)17(27)30)8-29-6-11-13(20)5-14(21)15(22)16(11)28-29/h2-6H,8H2,1H3,(H2,27,30)
InChIKeyWEUUHOQZQCAHFY-UHFFFAOYSA-N
MW491.75 g/mol
LogP6.13
Rot. Bonds4

About 2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 90854343) has the molecular formula C19H12Cl3F3N4S and a molecular weight of 491.75 g/mol. Its IUPAC name is 2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID90854343
Molecular FormulaC19H12Cl3F3N4S
Molecular Weight491.75 g/mol
Exact Mass489.98
IUPAC Name2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1cc2c(Cl)cc(Cl)c(Cl)c2n1)c1cc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C19H12Cl3F3N4S/c1-18(7-26,12-4-9(19(23,24)25)2-3-10(12)17(27)30)8-29-6-11-13(20)5-14(21)15(22)16(11)28-29/h2-6H,8H2,1H3,(H2,27,30)
InChIKeyWEUUHOQZQCAHFY-UHFFFAOYSA-N
XLogP6.13
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.75
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (CID 90854343) is 2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is CC(C#N)(Cn1cc2c(Cl)cc(Cl)c(Cl)c2n1)c1cc(C(F)(F)F)ccc1C(N)=S.
What is the InChIKey of 2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is WEUUHOQZQCAHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl3F3N4S/c1-18(7-26,12-4-9(19(23,24)25)2-3-10(12)17(27)30)8-29-6-11-13(20)5-14(21)15(22)16(11)28-29/h2-6H,8H2,1H3,(H2,27,30).
What are the key properties of 2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 491.75 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-1-(4,6,7-trichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 90854343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).