N-[2-cyano-1-[4-cyano-6-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

C20H12F6N6S — CID 87078075

IUPACN-[2-cyano-1-[4-cyano-6-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1nc2cc(C(F)(F)F)cc(C#N)c2n1)NC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H12F6N6S/c1-18(9-28,29-17(33)11-2-4-13(5-3-11)19(21,22)23)10-32-30-15-7-14(20(24,25)26)6-12(8-27)16(15)31-32/h2-7H,10H2,1H3,(H,29,33)
InChIKeyCBPXMDRAAYMJTG-UHFFFAOYSA-N
MW482.41 g/mol
LogP4.59
Rot. Bonds4

About N-[2-cyano-1-[4-cyano-6-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

N-[2-cyano-1-[4-cyano-6-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 87078075) has the molecular formula C20H12F6N6S and a molecular weight of 482.41 g/mol. Its IUPAC name is N-[2-cyano-1-[4-cyano-6-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-[2-cyano-1-[4-cyano-6-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID87078075
Molecular FormulaC20H12F6N6S
Molecular Weight482.41 g/mol
Exact Mass482.07
IUPAC NameN-[2-cyano-1-[4-cyano-6-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1nc2cc(C(F)(F)F)cc(C#N)c2n1)NC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H12F6N6S/c1-18(9-28,29-17(33)11-2-4-13(5-3-11)19(21,22)23)10-32-30-15-7-14(20(24,25)26)6-12(8-27)16(15)31-32/h2-7H,10H2,1H3,(H,29,33)
InChIKeyCBPXMDRAAYMJTG-UHFFFAOYSA-N
XLogP4.59
TPSA90.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-cyano-1-(5-methoxybenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 86625562
N-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 86625569
N-[2-cyano-1-(4,6-dibromo-5,7-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 86625570
4-cyano-N-[2-cyano-1-(4-cyano-6-methylbenzotriazol-2-yl)propan-2-yl]benzamide
CID 90050199
N-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 86625588
N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 86625600
2-[1-[4,6-bis(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 154019542
N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 141118321
N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 141118320
N-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 66620500
2-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 91517074
N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 137354000

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-1-[4-cyano-6-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-[2-cyano-1-[4-cyano-6-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (CID 87078075) is N-[2-cyano-1-[4-cyano-6-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-[2-cyano-1-[4-cyano-6-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-[2-cyano-1-[4-cyano-6-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is CC(C#N)(Cn1nc2cc(C(F)(F)F)cc(C#N)c2n1)NC(=S)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-cyano-1-[4-cyano-6-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is CBPXMDRAAYMJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6N6S/c1-18(9-28,29-17(33)11-2-4-13(5-3-11)19(21,22)23)10-32-30-15-7-14(20(24,25)26)6-12(8-27)16(15)31-32/h2-7H,10H2,1H3,(H,29,33).
What are the key properties of N-[2-cyano-1-[4-cyano-6-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
N-[2-cyano-1-[4-cyano-6-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 482.41 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-[4-cyano-6-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 87078075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).