4-fluoro-8-propyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one

C10H9FN4OS2 — CID 170410545

IUPAC4-fluoro-8-propyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one
SMILESCCCn1c(=O)c2sc(F)cc2n2c(=S)[nH]nc12
InChIInChI=1S/C10H9FN4OS2/c1-2-3-14-8(16)7-5(4-6(11)18-7)15-9(14)12-13-10(15)17/h4H,2-3H2,1H3,(H,13,17)
InChIKeyMSNJOUMCQDMLFQ-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.32
Rot. Bonds2

About 4-fluoro-8-propyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one

4-fluoro-8-propyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one (PubChem CID 170410545) has the molecular formula C10H9FN4OS2 and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-fluoro-8-propyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one.

Molecular Properties

Compound Name4-fluoro-8-propyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one
PubChem CID170410545
Molecular FormulaC10H9FN4OS2
Molecular Weight284.34 g/mol
Exact Mass284.02
IUPAC Name4-fluoro-8-propyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one
SMILESCCCn1c(=O)c2sc(F)cc2n2c(=S)[nH]nc12
InChIInChI=1S/C10H9FN4OS2/c1-2-3-14-8(16)7-5(4-6(11)18-7)15-9(14)12-13-10(15)17/h4H,2-3H2,1H3,(H,13,17)
InChIKeyMSNJOUMCQDMLFQ-UHFFFAOYSA-N
XLogP2.32
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-fluoro-8-propyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one with MolForge

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Related Compounds

8-propyl-12-sulfanylidene-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one
CID 170410539
8-(cyclopropylmethyl)-4-methyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one
CID 167013145
15-fluoro-7-propyl-3-sulfanylidene-10-oxa-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),5,11(16),12,14-pentaen-8-one
CID 170410466
4-butyl-9-fluoro-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 170410596
7-(dimethylamino)-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 162644184
11-methyl-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074360
4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7064071
N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 162655709
N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-phenylacetamide
CID 162670458
N-(4-fluorophenyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904682
N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-iodophenyl)acetamide
CID 170411785
4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 113300041

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-8-propyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one?
The IUPAC name of 4-fluoro-8-propyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one (CID 170410545) is 4-fluoro-8-propyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one.
What is the SMILES notation for 4-fluoro-8-propyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one?
The canonical SMILES for 4-fluoro-8-propyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one is CCCn1c(=O)c2sc(F)cc2n2c(=S)[nH]nc12.
What is the InChIKey of 4-fluoro-8-propyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one?
The InChIKey is MSNJOUMCQDMLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4OS2/c1-2-3-14-8(16)7-5(4-6(11)18-7)15-9(14)12-13-10(15)17/h4H,2-3H2,1H3,(H,13,17).
What are the key properties of 4-fluoro-8-propyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one?
4-fluoro-8-propyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one has a molecular weight of 284.34 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-8-propyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one is sourced from PubChem (CID 170410545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).