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

C19H13Cl2F3N4S — CID 91070203

IUPAC2-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1cc2c(Cl)cc(Cl)cc2n1)c1cc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C19H13Cl2F3N4S/c1-18(8-25,9-28-7-13-15(21)5-11(20)6-16(13)27-28)14-4-10(19(22,23)24)2-3-12(14)17(26)29/h2-7H,9H2,1H3,(H2,26,29)
InChIKeyWLAIBNWZYYEMKT-UHFFFAOYSA-N
MW457.31 g/mol
LogP5.48
Rot. Bonds4

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

2-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 91070203) has the molecular formula C19H13Cl2F3N4S and a molecular weight of 457.31 g/mol. Its IUPAC name is 2-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID91070203
Molecular FormulaC19H13Cl2F3N4S
Molecular Weight457.31 g/mol
Exact Mass456.02
IUPAC Name2-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1cc2c(Cl)cc(Cl)cc2n1)c1cc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C19H13Cl2F3N4S/c1-18(8-25,9-28-7-13-15(21)5-11(20)6-16(13)27-28)14-4-10(19(22,23)24)2-3-12(14)17(26)29/h2-7H,9H2,1H3,(H2,26,29)
InChIKeyWLAIBNWZYYEMKT-UHFFFAOYSA-N
XLogP5.48
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.31
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (CID 91070203) is 2-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is CC(C#N)(Cn1cc2c(Cl)cc(Cl)cc2n1)c1cc(C(F)(F)F)ccc1C(N)=S.
What is the InChIKey of 2-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is WLAIBNWZYYEMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N4S/c1-18(8-25,9-28-7-13-15(21)5-11(20)6-16(13)27-28)14-4-10(19(22,23)24)2-3-12(14)17(26)29/h2-7H,9H2,1H3,(H2,26,29).
What are the key properties of 2-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
2-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 457.31 g/mol, XLogP of 5.48, 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-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 91070203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).