4-(2-phenylethyl)-5-sulfanylidene-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-one

C17H16N2OS2 — CID 23937076

IUPAC4-(2-phenylethyl)-5-sulfanylidene-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-one
SMILESO=c1c2c(sc3c1[nH]c(=S)n3CCc1ccccc1)CCC2
InChIInChI=1S/C17H16N2OS2/c20-15-12-7-4-8-13(12)22-16-14(15)18-17(21)19(16)10-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,18,21)
InChIKeyDONHWQYTSGTODL-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.85
Rot. Bonds3

About 4-(2-phenylethyl)-5-sulfanylidene-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-one

4-(2-phenylethyl)-5-sulfanylidene-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-one (PubChem CID 23937076) has the molecular formula C17H16N2OS2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 4-(2-phenylethyl)-5-sulfanylidene-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-one.

Molecular Properties

Compound Name4-(2-phenylethyl)-5-sulfanylidene-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-one
PubChem CID23937076
Molecular FormulaC17H16N2OS2
Molecular Weight328.46 g/mol
Exact Mass328.07
IUPAC Name4-(2-phenylethyl)-5-sulfanylidene-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-one
SMILESO=c1c2c(sc3c1[nH]c(=S)n3CCc1ccccc1)CCC2
InChIInChI=1S/C17H16N2OS2/c20-15-12-7-4-8-13(12)22-16-14(15)18-17(21)19(16)10-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,18,21)
InChIKeyDONHWQYTSGTODL-UHFFFAOYSA-N
XLogP3.85
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-phenylethyl)-5-sulfanylidene-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-one with MolForge

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Related Compounds

11-(2-phenylethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 713554
1,3-bis(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829368
4-phenyl-12-propan-2-yl-5-sulfanylidene-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-8-one
CID 23768470
1-benzyl-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 10858162
3-methyl-7-(2-phenylethyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 1299609
6-methyl-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 4507745
(7S)-7-methyl-3-(2-phenylethyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2437655
7-methyl-3-(2-phenylethyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3471855
11-phenyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 743434
6-(2-morpholin-4-ium-4-ylethyl)-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
CID 2041193
2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112821838
1-[(2-chloro-4-fluorophenyl)methyl]-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829366

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethyl)-5-sulfanylidene-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-one?
The IUPAC name of 4-(2-phenylethyl)-5-sulfanylidene-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-one (CID 23937076) is 4-(2-phenylethyl)-5-sulfanylidene-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-one.
What is the SMILES notation for 4-(2-phenylethyl)-5-sulfanylidene-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-one?
The canonical SMILES for 4-(2-phenylethyl)-5-sulfanylidene-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-one is O=c1c2c(sc3c1[nH]c(=S)n3CCc1ccccc1)CCC2.
What is the InChIKey of 4-(2-phenylethyl)-5-sulfanylidene-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-one?
The InChIKey is DONHWQYTSGTODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS2/c20-15-12-7-4-8-13(12)22-16-14(15)18-17(21)19(16)10-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,18,21).
What are the key properties of 4-(2-phenylethyl)-5-sulfanylidene-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-one?
4-(2-phenylethyl)-5-sulfanylidene-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-one has a molecular weight of 328.46 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)-5-sulfanylidene-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-one is sourced from PubChem (CID 23937076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).