8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-15-thione

C13H8N2S2 — CID 165356082

IUPAC8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-15-thione
SMILESS=c1[nH]c2cccc3c2n1-c1ccccc1S3
InChIInChI=1S/C13H8N2S2/c16-13-14-8-4-3-7-11-12(8)15(13)9-5-1-2-6-10(9)17-11/h1-7H,(H,14,16)
InChIKeyMTVFGCTVNHPRKE-UHFFFAOYSA-N
MW256.36 g/mol
LogP4.15
Rot. Bonds

About 8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-15-thione

8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-15-thione (PubChem CID 165356082) has the molecular formula C13H8N2S2 and a molecular weight of 256.36 g/mol. Its IUPAC name is 8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-15-thione.

Molecular Properties

Compound Name8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-15-thione
PubChem CID165356082
Molecular FormulaC13H8N2S2
Molecular Weight256.36 g/mol
Exact Mass256.01
IUPAC Name8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-15-thione
SMILESS=c1[nH]c2cccc3c2n1-c1ccccc1S3
InChIInChI=1S/C13H8N2S2/c16-13-14-8-4-3-7-11-12(8)15(13)9-5-1-2-6-10(9)17-11/h1-7H,(H,14,16)
InChIKeyMTVFGCTVNHPRKE-UHFFFAOYSA-N
XLogP4.15
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.36
LogP ≤ 54.15
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

4-chloro-3-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione
CID 43660421
4-chloro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 63545848
14-oxa-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-15,16-dione
CID 13077713
3-naphthalen-1-yl-1H-benzimidazole-2-thione
CID 29067678
4-chloro-3-(4-chloro-2-iodophenyl)-1H-benzimidazole-2-thione
CID 107636879
3-(4-bromo-2,3-dichlorophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 107791511
3-(4-bromo-2-fluorophenyl)-4-chloro-1H-benzimidazole-2-thione
CID 43660527
3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551722
3-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551641
4-chloro-3-cyclooctyl-1H-benzimidazole-2-thione
CID 43659865
3-(4-fluoro-2-methoxyphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551805
3-(2,6-dimethylphenyl)-1H-benzimidazole-2-thione
CID 82088501

Frequently Asked Questions

What is the IUPAC name of 8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-15-thione?
The IUPAC name of 8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-15-thione (CID 165356082) is 8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-15-thione.
What is the SMILES notation for 8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-15-thione?
The canonical SMILES for 8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-15-thione is S=c1[nH]c2cccc3c2n1-c1ccccc1S3.
What is the InChIKey of 8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-15-thione?
The InChIKey is MTVFGCTVNHPRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2S2/c16-13-14-8-4-3-7-11-12(8)15(13)9-5-1-2-6-10(9)17-11/h1-7H,(H,14,16).
What are the key properties of 8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-15-thione?
8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-15-thione has a molecular weight of 256.36 g/mol, XLogP of 4.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-15-thione is sourced from PubChem (CID 165356082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).