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

C14H12F2N2S — CID 134374013

IUPAC(2R,4S)-4-(2,5-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
SMILESCc1[nH]c(=S)n2c1[C@@H]1C[C@]1(c1cc(F)ccc1F)C2
InChIInChI=1S/C14H12F2N2S/c1-7-12-10-5-14(10,6-18(12)13(19)17-7)9-4-8(15)2-3-11(9)16/h2-4,10H,5-6H2,1H3,(H,17,19)/t10-,14+/m0/s1
InChIKeyHYRUJAXDYGUPNR-IINYFYTJSA-N
MW278.33 g/mol
LogP3.57
Rot. Bonds1

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

(2R,4S)-4-(2,5-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione (PubChem CID 134374013) has the molecular formula C14H12F2N2S and a molecular weight of 278.33 g/mol. Its IUPAC name is (2R,4S)-4-(2,5-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione.

Molecular Properties

Compound Name(2R,4S)-4-(2,5-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
PubChem CID134374013
Molecular FormulaC14H12F2N2S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name(2R,4S)-4-(2,5-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
SMILESCc1[nH]c(=S)n2c1[C@@H]1C[C@]1(c1cc(F)ccc1F)C2
InChIInChI=1S/C14H12F2N2S/c1-7-12-10-5-14(10,6-18(12)13(19)17-7)9-4-8(15)2-3-11(9)16/h2-4,10H,5-6H2,1H3,(H,17,19)/t10-,14+/m0/s1
InChIKeyHYRUJAXDYGUPNR-IINYFYTJSA-N
XLogP3.57
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
(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
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
(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
2-[(2R,4S)-4-(2,5-difluorophenyl)-7-sulfanyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetonitrile
CID 139294507
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
1-(2,5-difluorophenyl)-3-methylcyclobutan-1-ol
CID 103564462
cis-(1R,2S)-2-(2,5-difluorophenyl)-2-methylcyclopropane-1-carboxylic acid
CID 94256560
4-(2,5-difluorophenyl)-1-methylpiperidin-4-ol
CID 12694024
(6S)-6-(5-bromo-2-fluorophenyl)-1-methyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
CID 134373460
4-(2,5-difluorophenyl)-4,5-dimethylpyrrolidin-2-one
CID 66107191
(5S)-5-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 134368150

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(2,5-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The IUPAC name of (2R,4S)-4-(2,5-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione (CID 134374013) is (2R,4S)-4-(2,5-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione.
What is the SMILES notation for (2R,4S)-4-(2,5-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The canonical SMILES for (2R,4S)-4-(2,5-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione is Cc1[nH]c(=S)n2c1[C@@H]1C[C@]1(c1cc(F)ccc1F)C2.
What is the InChIKey of (2R,4S)-4-(2,5-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The InChIKey is HYRUJAXDYGUPNR-IINYFYTJSA-N. The full InChI is InChI=1S/C14H12F2N2S/c1-7-12-10-5-14(10,6-18(12)13(19)17-7)9-4-8(15)2-3-11(9)16/h2-4,10H,5-6H2,1H3,(H,17,19)/t10-,14+/m0/s1.
What are the key properties of (2R,4S)-4-(2,5-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
(2R,4S)-4-(2,5-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione has a molecular weight of 278.33 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(2,5-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione is sourced from PubChem (CID 134374013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).