N-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanethioamide

C8H8F3NS — CID 148722094

IUPACN-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanethioamide
SMILESFC(F)(F)C1C=CC(NC=S)=CC1
InChIInChI=1S/C8H8F3NS/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1,3-6H,2H2,(H,12,13)
InChIKeyNZHASLJGNQKBMT-UHFFFAOYSA-N
MW207.22 g/mol
LogP2.56
Rot. Bonds2

About N-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanethioamide

N-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanethioamide (PubChem CID 148722094) has the molecular formula C8H8F3NS and a molecular weight of 207.22 g/mol. Its IUPAC name is N-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanethioamide.

Molecular Properties

Compound NameN-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanethioamide
PubChem CID148722094
Molecular FormulaC8H8F3NS
Molecular Weight207.22 g/mol
Exact Mass207.03
IUPAC NameN-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanethioamide
SMILESFC(F)(F)C1C=CC(NC=S)=CC1
InChIInChI=1S/C8H8F3NS/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1,3-6H,2H2,(H,12,13)
InChIKeyNZHASLJGNQKBMT-UHFFFAOYSA-N
XLogP2.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanethioamide?
The IUPAC name of N-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanethioamide (CID 148722094) is N-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanethioamide.
What is the SMILES notation for N-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanethioamide?
The canonical SMILES for N-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanethioamide is FC(F)(F)C1C=CC(NC=S)=CC1.
What is the InChIKey of N-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanethioamide?
The InChIKey is NZHASLJGNQKBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NS/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1,3-6H,2H2,(H,12,13).
What are the key properties of N-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanethioamide?
N-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanethioamide has a molecular weight of 207.22 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanethioamide is sourced from PubChem (CID 148722094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).