1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiourea

C15H24F3N3S — CID 98478473

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiourea
SMILESFC(F)(F)CN1CCC(NC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C15H24F3N3S/c16-15(17,18)9-21-5-3-12(4-6-21)19-14(22)20-13-8-10-1-2-11(13)7-10/h10-13H,1-9H2,(H2,19,20,22)/t10-,11-,13-/m0/s1
InChIKeyMAYNDVWDTLQEMC-GVXVVHGQSA-N
MW335.44 g/mol
LogP2.67
Rot. Bonds3

About 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiourea

1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiourea (PubChem CID 98478473) has the molecular formula C15H24F3N3S and a molecular weight of 335.44 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiourea.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiourea
PubChem CID98478473
Molecular FormulaC15H24F3N3S
Molecular Weight335.44 g/mol
Exact Mass335.16
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiourea
SMILESFC(F)(F)CN1CCC(NC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C15H24F3N3S/c16-15(17,18)9-21-5-3-12(4-6-21)19-14(22)20-13-8-10-1-2-11(13)7-10/h10-13H,1-9H2,(H2,19,20,22)/t10-,11-,13-/m0/s1
InChIKeyMAYNDVWDTLQEMC-GVXVVHGQSA-N
XLogP2.67
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiourea?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiourea (CID 98478473) is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiourea.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiourea?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiourea is FC(F)(F)CN1CCC(NC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiourea?
The InChIKey is MAYNDVWDTLQEMC-GVXVVHGQSA-N. The full InChI is InChI=1S/C15H24F3N3S/c16-15(17,18)9-21-5-3-12(4-6-21)19-14(22)20-13-8-10-1-2-11(13)7-10/h10-13H,1-9H2,(H2,19,20,22)/t10-,11-,13-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiourea?
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiourea has a molecular weight of 335.44 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]thiourea is sourced from PubChem (CID 98478473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).