2-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

C19H14ClF3N4S — CID 90750953

IUPAC2-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1cc2ccc(Cl)cc2n1)c1cc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C19H14ClF3N4S/c1-18(9-24,10-27-8-11-2-4-13(20)7-16(11)26-27)15-6-12(19(21,22)23)3-5-14(15)17(25)28/h2-8H,10H2,1H3,(H2,25,28)
InChIKeyHCYHVXPBWJARJO-UHFFFAOYSA-N
MW422.86 g/mol
LogP4.82
Rot. Bonds4

About 2-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

2-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 90750953) has the molecular formula C19H14ClF3N4S and a molecular weight of 422.86 g/mol. Its IUPAC name is 2-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID90750953
Molecular FormulaC19H14ClF3N4S
Molecular Weight422.86 g/mol
Exact Mass422.06
IUPAC Name2-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1cc2ccc(Cl)cc2n1)c1cc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C19H14ClF3N4S/c1-18(9-24,10-27-8-11-2-4-13(20)7-16(11)26-27)15-6-12(19(21,22)23)3-5-14(15)17(25)28/h2-8H,10H2,1H3,(H2,25,28)
InChIKeyHCYHVXPBWJARJO-UHFFFAOYSA-N
XLogP4.82
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.86
LogP ≤ 54.82
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-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (CID 90750953) is 2-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is CC(C#N)(Cn1cc2ccc(Cl)cc2n1)c1cc(C(F)(F)F)ccc1C(N)=S.
What is the InChIKey of 2-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is HCYHVXPBWJARJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4S/c1-18(9-24,10-27-8-11-2-4-13(20)7-16(11)26-27)15-6-12(19(21,22)23)3-5-14(15)17(25)28/h2-8H,10H2,1H3,(H2,25,28).
What are the key properties of 2-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
2-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 422.86 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 90750953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).