N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C17H15F3N2S — CID 971847

IUPACN-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESFC(F)(F)c1ccccc1NC(=S)N1CCc2ccccc2C1
InChIInChI=1S/C17H15F3N2S/c18-17(19,20)14-7-3-4-8-15(14)21-16(23)22-10-9-12-5-1-2-6-13(12)11-22/h1-8H,9-11H2,(H,21,23)
InChIKeyTVXFBKSCZCFISK-UHFFFAOYSA-N
MW336.38 g/mol
LogP4.46
Rot. Bonds1

About N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide

N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 971847) has the molecular formula C17H15F3N2S and a molecular weight of 336.38 g/mol. Its IUPAC name is N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID971847
Molecular FormulaC17H15F3N2S
Molecular Weight336.38 g/mol
Exact Mass336.09
IUPAC NameN-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESFC(F)(F)c1ccccc1NC(=S)N1CCc2ccccc2C1
InChIInChI=1S/C17H15F3N2S/c18-17(19,20)14-7-3-4-8-15(14)21-16(23)22-10-9-12-5-1-2-6-13(12)11-22/h1-8H,9-11H2,(H,21,23)
InChIKeyTVXFBKSCZCFISK-UHFFFAOYSA-N
XLogP4.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5H-phenanthridine-6-thione
CID 4329248
3,4-dihydroquinoline-1(2H)-carbothioamide
CID 914740
TC3.6
CID 3008080
Ticarbodine
CID 3034015
N-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide
CID 805906
N-benzyl-N'-[3-(trifluoromethyl)phenyl]thiourea
CID 823179
N-(2,3-dimethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 3840885
N-(2-ethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 3869589
2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-perimidine
CID 761633
1H-perimidine-2-thiol
CID 723643
1-[3-(Dimethylamino)propyl]-1-(phenylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4969491
N-(2-methylphenyl)-4-phenylpiperazine-1-carbothioamide
CID 779371

Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 971847) is N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is FC(F)(F)c1ccccc1NC(=S)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is TVXFBKSCZCFISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2S/c18-17(19,20)14-7-3-4-8-15(14)21-16(23)22-10-9-12-5-1-2-6-13(12)11-22/h1-8H,9-11H2,(H,21,23).
What are the key properties of N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 336.38 g/mol, XLogP of 4.46, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 971847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).