11-thia-3,5,6,9-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,4,12(17)-tetraene-8-thione

C12H12N4S2 — CID 135603499

IUPAC11-thia-3,5,6,9-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,4,12(17)-tetraene-8-thione
SMILESS=C1Cn2ncnc2-c2c(sc3c2CCCC3)N1
InChIInChI=1S/C12H12N4S2/c17-9-5-16-11(13-6-14-16)10-7-3-1-2-4-8(7)18-12(10)15-9/h6H,1-5H2,(H,15,17)
InChIKeyUUJZGNOCSOBFFO-UHFFFAOYSA-N
MW276.39 g/mol
LogP2.64
Rot. Bonds

About 11-thia-3,5,6,9-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,4,12(17)-tetraene-8-thione

11-thia-3,5,6,9-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,4,12(17)-tetraene-8-thione (PubChem CID 135603499) has the molecular formula C12H12N4S2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 11-thia-3,5,6,9-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,4,12(17)-tetraene-8-thione.

Molecular Properties

Compound Name11-thia-3,5,6,9-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,4,12(17)-tetraene-8-thione
PubChem CID135603499
Molecular FormulaC12H12N4S2
Molecular Weight276.39 g/mol
Exact Mass276.05
IUPAC Name11-thia-3,5,6,9-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,4,12(17)-tetraene-8-thione
SMILESS=C1Cn2ncnc2-c2c(sc3c2CCCC3)N1
InChIInChI=1S/C12H12N4S2/c17-9-5-16-11(13-6-14-16)10-7-3-1-2-4-8(7)18-12(10)15-9/h6H,1-5H2,(H,15,17)
InChIKeyUUJZGNOCSOBFFO-UHFFFAOYSA-N
XLogP2.64
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methyl-1,2,4-triazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 62696246
14-(2-chlorophenyl)-5-ethanethioyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),13-triene-11-thione
CID 135768766
2-(3-methylthiophen-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 658850
7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-12-amine
CID 137261980
1,2,3,4,7,8-hexahydrodibenzothiophene
CID 135218371
(2S)-2-pyridin-4-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 719667
13-(4-tert-butylphenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
CID 135459299
potassium 4-sulfanylidene-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
CID 46934377
5-sulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one
CID 139214508
(2R)-2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 719668
2-[5-(4-nitrophenyl)-1,2,4-triazol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1355719
4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-2,5-dioxo-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepine-3-carboxamide
CID 46868603

Frequently Asked Questions

What is the IUPAC name of 11-thia-3,5,6,9-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,4,12(17)-tetraene-8-thione?
The IUPAC name of 11-thia-3,5,6,9-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,4,12(17)-tetraene-8-thione (CID 135603499) is 11-thia-3,5,6,9-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,4,12(17)-tetraene-8-thione.
What is the SMILES notation for 11-thia-3,5,6,9-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,4,12(17)-tetraene-8-thione?
The canonical SMILES for 11-thia-3,5,6,9-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,4,12(17)-tetraene-8-thione is S=C1Cn2ncnc2-c2c(sc3c2CCCC3)N1.
What is the InChIKey of 11-thia-3,5,6,9-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,4,12(17)-tetraene-8-thione?
The InChIKey is UUJZGNOCSOBFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S2/c17-9-5-16-11(13-6-14-16)10-7-3-1-2-4-8(7)18-12(10)15-9/h6H,1-5H2,(H,15,17).
What are the key properties of 11-thia-3,5,6,9-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,4,12(17)-tetraene-8-thione?
11-thia-3,5,6,9-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,4,12(17)-tetraene-8-thione has a molecular weight of 276.39 g/mol, XLogP of 2.64, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-thia-3,5,6,9-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,4,12(17)-tetraene-8-thione is sourced from PubChem (CID 135603499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).