1-oxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine

C12H20F3NOS — CID 54981383

IUPAC1-oxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine
SMILESO=S1CCC(NC2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C12H20F3NOS/c13-12(14,15)9-1-3-10(4-2-9)16-11-5-7-18(17)8-6-11/h9-11,16H,1-8H2
InChIKeyBPQHBHMGQINRET-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.61
Rot. Bonds2

About 1-oxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine

1-oxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine (PubChem CID 54981383) has the molecular formula C12H20F3NOS and a molecular weight of 283.36 g/mol. Its IUPAC name is 1-oxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine.

Molecular Properties

Compound Name1-oxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine
PubChem CID54981383
Molecular FormulaC12H20F3NOS
Molecular Weight283.36 g/mol
Exact Mass283.12
IUPAC Name1-oxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine
SMILESO=S1CCC(NC2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C12H20F3NOS/c13-12(14,15)9-1-3-10(4-2-9)16-11-5-7-18(17)8-6-11/h9-11,16H,1-8H2
InChIKeyBPQHBHMGQINRET-UHFFFAOYSA-N
XLogP2.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine?
The IUPAC name of 1-oxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine (CID 54981383) is 1-oxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine.
What is the SMILES notation for 1-oxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine?
The canonical SMILES for 1-oxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine is O=S1CCC(NC2CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-oxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine?
The InChIKey is BPQHBHMGQINRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NOS/c13-12(14,15)9-1-3-10(4-2-9)16-11-5-7-18(17)8-6-11/h9-11,16H,1-8H2.
What are the key properties of 1-oxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine?
1-oxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine has a molecular weight of 283.36 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine is sourced from PubChem (CID 54981383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).