2-imino-5-(trifluoromethyl)cyclohexane-1-thione

C7H8F3NS — CID 91261817

IUPAC2-imino-5-(trifluoromethyl)cyclohexane-1-thione
SMILES[H]/N=C1\CCC(C(F)(F)F)CC1=S
InChIInChI=1S/C7H8F3NS/c8-7(9,10)4-1-2-5(11)6(12)3-4/h4,11H,1-3H2/b11-5+
InChIKeyLPNDBMLOFSFJPY-VZUCSPMQSA-N
MW195.21 g/mol
LogP2.74
Rot. Bonds

About 2-imino-5-(trifluoromethyl)cyclohexane-1-thione

2-imino-5-(trifluoromethyl)cyclohexane-1-thione (PubChem CID 91261817) has the molecular formula C7H8F3NS and a molecular weight of 195.21 g/mol. Its IUPAC name is 2-imino-5-(trifluoromethyl)cyclohexane-1-thione.

Molecular Properties

Compound Name2-imino-5-(trifluoromethyl)cyclohexane-1-thione
PubChem CID91261817
Molecular FormulaC7H8F3NS
Molecular Weight195.21 g/mol
Exact Mass195.03
IUPAC Name2-imino-5-(trifluoromethyl)cyclohexane-1-thione
SMILES[H]/N=C1\CCC(C(F)(F)F)CC1=S
InChIInChI=1S/C7H8F3NS/c8-7(9,10)4-1-2-5(11)6(12)3-4/h4,11H,1-3H2/b11-5+
InChIKeyLPNDBMLOFSFJPY-VZUCSPMQSA-N
XLogP2.74
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.21
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-imino-5-(trifluoromethyl)cyclohexane-1-thione?
The IUPAC name of 2-imino-5-(trifluoromethyl)cyclohexane-1-thione (CID 91261817) is 2-imino-5-(trifluoromethyl)cyclohexane-1-thione.
What is the SMILES notation for 2-imino-5-(trifluoromethyl)cyclohexane-1-thione?
The canonical SMILES for 2-imino-5-(trifluoromethyl)cyclohexane-1-thione is [H]/N=C1\CCC(C(F)(F)F)CC1=S.
What is the InChIKey of 2-imino-5-(trifluoromethyl)cyclohexane-1-thione?
The InChIKey is LPNDBMLOFSFJPY-VZUCSPMQSA-N. The full InChI is InChI=1S/C7H8F3NS/c8-7(9,10)4-1-2-5(11)6(12)3-4/h4,11H,1-3H2/b11-5+.
What are the key properties of 2-imino-5-(trifluoromethyl)cyclohexane-1-thione?
2-imino-5-(trifluoromethyl)cyclohexane-1-thione has a molecular weight of 195.21 g/mol, XLogP of 2.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-5-(trifluoromethyl)cyclohexane-1-thione is sourced from PubChem (CID 91261817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).