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

C19H14ClF3N4S — CID 86625587

IUPACN-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1cc2ccc(Cl)cc2n1)NC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14ClF3N4S/c1-18(10-24,11-27-9-13-4-7-15(20)8-16(13)26-27)25-17(28)12-2-5-14(6-3-12)19(21,22)23/h2-9H,11H2,1H3,(H,25,28)
InChIKeyVTXOQAGCIKZVAM-UHFFFAOYSA-N
MW422.86 g/mol
LogP4.96
Rot. Bonds4

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

N-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 86625587) has the molecular formula C19H14ClF3N4S and a molecular weight of 422.86 g/mol. Its IUPAC name is N-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID86625587
Molecular FormulaC19H14ClF3N4S
Molecular Weight422.86 g/mol
Exact Mass422.06
IUPAC NameN-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1cc2ccc(Cl)cc2n1)NC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14ClF3N4S/c1-18(10-24,11-27-9-13-4-7-15(20)8-16(13)26-27)25-17(28)12-2-5-14(6-3-12)19(21,22)23/h2-9H,11H2,1H3,(H,25,28)
InChIKeyVTXOQAGCIKZVAM-UHFFFAOYSA-N
XLogP4.96
TPSA53.64 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 ≤ 54.96
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 N-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (CID 86625587) is N-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is CC(C#N)(Cn1cc2ccc(Cl)cc2n1)NC(=S)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is VTXOQAGCIKZVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4S/c1-18(10-24,11-27-9-13-4-7-15(20)8-16(13)26-27)25-17(28)12-2-5-14(6-3-12)19(21,22)23/h2-9H,11H2,1H3,(H,25,28).
What are the key properties of N-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
N-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 422.86 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-chloroindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 86625587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).