5-(cyclohexylamino)-3-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione

C15H23F3N4S2 — CID 35871221

IUPAC5-(cyclohexylamino)-3-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
SMILESFC(F)(F)[C@H]1CCCN(Cn2nc(NC3CCCCC3)sc2=S)C1
InChIInChI=1S/C15H23F3N4S2/c16-15(17,18)11-5-4-8-21(9-11)10-22-14(23)24-13(20-22)19-12-6-2-1-3-7-12/h11-12H,1-10H2,(H,19,20)/t11-/m0/s1
InChIKeyOEIAQLHSMSIKHP-NSHDSACASA-N
MW380.51 g/mol
LogP4.65
Rot. Bonds4

About 5-(cyclohexylamino)-3-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione

5-(cyclohexylamino)-3-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione (PubChem CID 35871221) has the molecular formula C15H23F3N4S2 and a molecular weight of 380.51 g/mol. Its IUPAC name is 5-(cyclohexylamino)-3-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(cyclohexylamino)-3-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
PubChem CID35871221
Molecular FormulaC15H23F3N4S2
Molecular Weight380.51 g/mol
Exact Mass380.13
IUPAC Name5-(cyclohexylamino)-3-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
SMILESFC(F)(F)[C@H]1CCCN(Cn2nc(NC3CCCCC3)sc2=S)C1
InChIInChI=1S/C15H23F3N4S2/c16-15(17,18)11-5-4-8-21(9-11)10-22-14(23)24-13(20-22)19-12-6-2-1-3-7-12/h11-12H,1-10H2,(H,19,20)/t11-/m0/s1
InChIKeyOEIAQLHSMSIKHP-NSHDSACASA-N
XLogP4.65
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-(cyclohexylamino)-3-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(cyclohexylamino)-3-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione (CID 35871221) is 5-(cyclohexylamino)-3-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(cyclohexylamino)-3-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(cyclohexylamino)-3-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione is FC(F)(F)[C@H]1CCCN(Cn2nc(NC3CCCCC3)sc2=S)C1.
What is the InChIKey of 5-(cyclohexylamino)-3-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The InChIKey is OEIAQLHSMSIKHP-NSHDSACASA-N. The full InChI is InChI=1S/C15H23F3N4S2/c16-15(17,18)11-5-4-8-21(9-11)10-22-14(23)24-13(20-22)19-12-6-2-1-3-7-12/h11-12H,1-10H2,(H,19,20)/t11-/m0/s1.
What are the key properties of 5-(cyclohexylamino)-3-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
5-(cyclohexylamino)-3-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione has a molecular weight of 380.51 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylamino)-3-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 35871221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).