(2R,4S)-4-(5-chloro-2-fluorophenyl)-5,5-dideuterio-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione

C13H10ClFN2S — CID 146223595

IUPAC(2R,4S)-4-(5-chloro-2-fluorophenyl)-5,5-dideuterio-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
SMILES[2H]C1([2H])n2c(c[nH]c2=S)[C@@H]2C[C@@]21c1cc(Cl)ccc1F
InChIInChI=1S/C13H10ClFN2S/c14-7-1-2-10(15)8(3-7)13-4-9(13)11-5-16-12(18)17(11)6-13/h1-3,5,9H,4,6H2,(H,16,18)/t9-,13+/m0/s1/i6D2
InChIKeySYNNBRWBOWQYHL-HIZMMISLSA-N
MW282.77 g/mol
LogP3.78
Rot. Bonds1

About (2R,4S)-4-(5-chloro-2-fluorophenyl)-5,5-dideuterio-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione

(2R,4S)-4-(5-chloro-2-fluorophenyl)-5,5-dideuterio-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione (PubChem CID 146223595) has the molecular formula C13H10ClFN2S and a molecular weight of 282.77 g/mol. Its IUPAC name is (2R,4S)-4-(5-chloro-2-fluorophenyl)-5,5-dideuterio-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione.

Molecular Properties

Compound Name(2R,4S)-4-(5-chloro-2-fluorophenyl)-5,5-dideuterio-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
PubChem CID146223595
Molecular FormulaC13H10ClFN2S
Molecular Weight282.77 g/mol
Exact Mass282.04
IUPAC Name(2R,4S)-4-(5-chloro-2-fluorophenyl)-5,5-dideuterio-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
SMILES[2H]C1([2H])n2c(c[nH]c2=S)[C@@H]2C[C@@]21c1cc(Cl)ccc1F
InChIInChI=1S/C13H10ClFN2S/c14-7-1-2-10(15)8(3-7)13-4-9(13)11-5-16-12(18)17(11)6-13/h1-3,5,9H,4,6H2,(H,16,18)/t9-,13+/m0/s1/i6D2
InChIKeySYNNBRWBOWQYHL-HIZMMISLSA-N
XLogP3.78
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2R,4S)-4-(5-chloro-2-fluorophenyl)-5,5-dideuterio-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione with MolForge

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Related Compounds

(4S)-4-(5-chloro-2-fluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
CID 134374213
(4S)-4-(2-chloro-6-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
CID 134377370
(2R,4S)-4-(2,5-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
CID 134374013
2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetamide
CID 138680729
3-[3-(5-chloro-2-fluorophenyl)oxetan-3-yl]azetidine
CID 116870742
7-[(2,3,6-trifluorophenyl)methyl]-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
CID 134376955
2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-1-piperidin-1-ylethanone
CID 139293461
2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-cyclohexylacetamide
CID 139293531
1-(5-chloro-2-fluorophenyl)cyclobutane-1-carbaldehyde
CID 83806101
2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(oxan-4-yl)acetamide
CID 139293961
2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-methyl-N-(oxetan-3-yl)acetamide
CID 138682691
(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-[2-(cyclopropylmethylamino)ethyl]-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
CID 138680554

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(5-chloro-2-fluorophenyl)-5,5-dideuterio-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The IUPAC name of (2R,4S)-4-(5-chloro-2-fluorophenyl)-5,5-dideuterio-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione (CID 146223595) is (2R,4S)-4-(5-chloro-2-fluorophenyl)-5,5-dideuterio-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione.
What is the SMILES notation for (2R,4S)-4-(5-chloro-2-fluorophenyl)-5,5-dideuterio-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The canonical SMILES for (2R,4S)-4-(5-chloro-2-fluorophenyl)-5,5-dideuterio-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione is [2H]C1([2H])n2c(c[nH]c2=S)[C@@H]2C[C@@]21c1cc(Cl)ccc1F.
What is the InChIKey of (2R,4S)-4-(5-chloro-2-fluorophenyl)-5,5-dideuterio-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The InChIKey is SYNNBRWBOWQYHL-HIZMMISLSA-N. The full InChI is InChI=1S/C13H10ClFN2S/c14-7-1-2-10(15)8(3-7)13-4-9(13)11-5-16-12(18)17(11)6-13/h1-3,5,9H,4,6H2,(H,16,18)/t9-,13+/m0/s1/i6D2.
What are the key properties of (2R,4S)-4-(5-chloro-2-fluorophenyl)-5,5-dideuterio-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
(2R,4S)-4-(5-chloro-2-fluorophenyl)-5,5-dideuterio-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione has a molecular weight of 282.77 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(5-chloro-2-fluorophenyl)-5,5-dideuterio-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione is sourced from PubChem (CID 146223595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).