2-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

C19H13F6N5S — CID 91517074

IUPAC2-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1nc2ccc(C(F)(F)F)cc2n1)c1cc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C19H13F6N5S/c1-17(8-26,13-6-10(18(20,21)22)2-4-12(13)16(27)31)9-30-28-14-5-3-11(19(23,24)25)7-15(14)29-30/h2-7H,9H2,1H3,(H2,27,31)
InChIKeyWLFPOSDTLADZQJ-UHFFFAOYSA-N
MW457.40 g/mol
LogP4.58
Rot. Bonds4

About 2-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

2-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 91517074) has the molecular formula C19H13F6N5S and a molecular weight of 457.40 g/mol. Its IUPAC name is 2-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID91517074
Molecular FormulaC19H13F6N5S
Molecular Weight457.40 g/mol
Exact Mass457.08
IUPAC Name2-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1nc2ccc(C(F)(F)F)cc2n1)c1cc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C19H13F6N5S/c1-17(8-26,13-6-10(18(20,21)22)2-4-12(13)16(27)31)9-30-28-14-5-3-11(19(23,24)25)7-15(14)29-30/h2-7H,9H2,1H3,(H2,27,31)
InChIKeyWLFPOSDTLADZQJ-UHFFFAOYSA-N
XLogP4.58
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (CID 91517074) is 2-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is CC(C#N)(Cn1nc2ccc(C(F)(F)F)cc2n1)c1cc(C(F)(F)F)ccc1C(N)=S.
What is the InChIKey of 2-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is WLFPOSDTLADZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N5S/c1-17(8-26,13-6-10(18(20,21)22)2-4-12(13)16(27)31)9-30-28-14-5-3-11(19(23,24)25)7-15(14)29-30/h2-7H,9H2,1H3,(H2,27,31).
What are the key properties of 2-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
2-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 457.40 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 91517074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).