3-[(1S,5R,6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl N'-methylcarbamimidothioate

C18H24F3N3S — CID 163540924

IUPAC3-[(1S,5R,6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCCCN1C[C@@H]2[C@H](C)[C@]2(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H24F3N3S/c1-12-15-10-24(8-3-9-25-16(22)23-2)11-17(12,15)13-4-6-14(7-5-13)18(19,20)21/h4-7,12,15H,3,8-11H2,1-2H3,(H2,22,23)/t12-,15+,17-/m0/s1
InChIKeyFBAMBRNPPGDLON-MJEQTWJJSA-N
MW371.47 g/mol
LogP3.59
Rot. Bonds5

About 3-[(1S,5R,6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl N'-methylcarbamimidothioate

3-[(1S,5R,6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl N'-methylcarbamimidothioate (PubChem CID 163540924) has the molecular formula C18H24F3N3S and a molecular weight of 371.47 g/mol. Its IUPAC name is 3-[(1S,5R,6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl N'-methylcarbamimidothioate.

Molecular Properties

Compound Name3-[(1S,5R,6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl N'-methylcarbamimidothioate
PubChem CID163540924
Molecular FormulaC18H24F3N3S
Molecular Weight371.47 g/mol
Exact Mass371.16
IUPAC Name3-[(1S,5R,6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCCCN1C[C@@H]2[C@H](C)[C@]2(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H24F3N3S/c1-12-15-10-24(8-3-9-25-16(22)23-2)11-17(12,15)13-4-6-14(7-5-13)18(19,20)21/h4-7,12,15H,3,8-11H2,1-2H3,(H2,22,23)/t12-,15+,17-/m0/s1
InChIKeyFBAMBRNPPGDLON-MJEQTWJJSA-N
XLogP3.59
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R,6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl N'-methylcarbamimidothioate?
The IUPAC name of 3-[(1S,5R,6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl N'-methylcarbamimidothioate (CID 163540924) is 3-[(1S,5R,6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl N'-methylcarbamimidothioate.
What is the SMILES notation for 3-[(1S,5R,6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl N'-methylcarbamimidothioate?
The canonical SMILES for 3-[(1S,5R,6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl N'-methylcarbamimidothioate is C/N=C(\N)SCCCN1C[C@@H]2[C@H](C)[C@]2(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 3-[(1S,5R,6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl N'-methylcarbamimidothioate?
The InChIKey is FBAMBRNPPGDLON-MJEQTWJJSA-N. The full InChI is InChI=1S/C18H24F3N3S/c1-12-15-10-24(8-3-9-25-16(22)23-2)11-17(12,15)13-4-6-14(7-5-13)18(19,20)21/h4-7,12,15H,3,8-11H2,1-2H3,(H2,22,23)/t12-,15+,17-/m0/s1.
What are the key properties of 3-[(1S,5R,6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl N'-methylcarbamimidothioate?
3-[(1S,5R,6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl N'-methylcarbamimidothioate has a molecular weight of 371.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R,6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl N'-methylcarbamimidothioate is sourced from PubChem (CID 163540924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).