2-[1-[4,6-bis(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

C20H12F9N5S — CID 154019542

IUPAC2-[1-[4,6-bis(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2n1)c1cc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C20H12F9N5S/c1-17(7-30,12-4-9(18(21,22)23)2-3-11(12)16(31)35)8-34-32-14-6-10(19(24,25)26)5-13(15(14)33-34)20(27,28)29/h2-6H,8H2,1H3,(H2,31,35)
InChIKeyWXNWZKHKRCVQDU-UHFFFAOYSA-N
MW525.40 g/mol
LogP5.60
Rot. Bonds4

About 2-[1-[4,6-bis(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

2-[1-[4,6-bis(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 154019542) has the molecular formula C20H12F9N5S and a molecular weight of 525.40 g/mol. Its IUPAC name is 2-[1-[4,6-bis(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-[1-[4,6-bis(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID154019542
Molecular FormulaC20H12F9N5S
Molecular Weight525.40 g/mol
Exact Mass525.07
IUPAC Name2-[1-[4,6-bis(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2n1)c1cc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C20H12F9N5S/c1-17(7-30,12-4-9(18(21,22)23)2-3-11(12)16(31)35)8-34-32-14-6-10(19(24,25)26)5-13(15(14)33-34)20(27,28)29/h2-6H,8H2,1H3,(H2,31,35)
InChIKeyWXNWZKHKRCVQDU-UHFFFAOYSA-N
XLogP5.60
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.40
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[1-[4,6-bis(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 91517074
N-[2-cyano-1-[4-cyano-6-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 87078075
2-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfinyl)benzamide
CID 90974014
N-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 86625569
N-[2-cyano-1-(5-methoxybenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 86625562
2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enenitrile
CID 117049296
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 79379754
16-methyl-6,27-bis(trifluoromethyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene
CID 126608669
N-[2-cyano-1-(4,6-dibromo-5,7-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 86625570
4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320764
4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320786
2-(2,2,3,3-tetrafluoropropylamino)-5-(trifluoromethyl)benzenecarbothioamide
CID 106292938

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4,6-bis(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-[1-[4,6-bis(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (CID 154019542) is 2-[1-[4,6-bis(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-[1-[4,6-bis(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-[1-[4,6-bis(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is CC(C#N)(Cn1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2n1)c1cc(C(F)(F)F)ccc1C(N)=S.
What is the InChIKey of 2-[1-[4,6-bis(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is WXNWZKHKRCVQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F9N5S/c1-17(7-30,12-4-9(18(21,22)23)2-3-11(12)16(31)35)8-34-32-14-6-10(19(24,25)26)5-13(15(14)33-34)20(27,28)29/h2-6H,8H2,1H3,(H2,31,35).
What are the key properties of 2-[1-[4,6-bis(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
2-[1-[4,6-bis(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 525.40 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4,6-bis(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 154019542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).