10-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-12-thione

C15H12N2S2 — CID 4738089

IUPAC10-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-12-thione
SMILESS=c1[nH]c(-c2ccccc2)nc2sc3c(c12)CCC3
InChIInChI=1S/C15H12N2S2/c18-14-12-10-7-4-8-11(10)19-15(12)17-13(16-14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,16,17,18)
InChIKeyIELLHEQSSFYRNI-UHFFFAOYSA-N
MW284.41 g/mol
LogP4.51
Rot. Bonds1

About 10-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-12-thione

10-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-12-thione (PubChem CID 4738089) has the molecular formula C15H12N2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 10-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-12-thione.

Molecular Properties

Compound Name10-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-12-thione
PubChem CID4738089
Molecular FormulaC15H12N2S2
Molecular Weight284.41 g/mol
Exact Mass284.04
IUPAC Name10-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-12-thione
SMILESS=c1[nH]c(-c2ccccc2)nc2sc3c(c12)CCC3
InChIInChI=1S/C15H12N2S2/c18-14-12-10-7-4-8-11(10)19-15(12)17-13(16-14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,16,17,18)
InChIKeyIELLHEQSSFYRNI-UHFFFAOYSA-N
XLogP4.51
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(phenoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-4-thione
CID 18524217
potassium 4-sulfanylidene-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
CID 46934377
2-pyridin-3-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 624915
10-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 11702125
2-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 703281
5-(3-bromophenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 1015929
2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
CID 694866
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl-[(1S)-1-phenylethyl]azanium
CID 2714010
4-amino-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione
CID 15628970
5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 1015949
2-(4-chlorophenyl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 2439984
2-(6-oxo-1H-pyridazin-3-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126830711

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-12-thione?
The IUPAC name of 10-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-12-thione (CID 4738089) is 10-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-12-thione.
What is the SMILES notation for 10-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-12-thione?
The canonical SMILES for 10-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-12-thione is S=c1[nH]c(-c2ccccc2)nc2sc3c(c12)CCC3.
What is the InChIKey of 10-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-12-thione?
The InChIKey is IELLHEQSSFYRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2S2/c18-14-12-10-7-4-8-11(10)19-15(12)17-13(16-14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,16,17,18).
What are the key properties of 10-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-12-thione?
10-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-12-thione has a molecular weight of 284.41 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-12-thione is sourced from PubChem (CID 4738089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).