3-amino-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione

C11H14N4S2 — CID 793041

IUPAC3-amino-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione
SMILESCCN1CCc2c(sc3nc(=S)[nH]c(N)c23)C1
InChIInChI=1S/C11H14N4S2/c1-2-15-4-3-6-7(5-15)17-10-8(6)9(12)13-11(16)14-10/h2-5H2,1H3,(H3,12,13,14,16)
InChIKeyUFCNHUUDRQJFJT-UHFFFAOYSA-N
MW266.39 g/mol
LogP2.31
Rot. Bonds1

About 3-amino-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione

3-amino-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione (PubChem CID 793041) has the molecular formula C11H14N4S2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 3-amino-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione.

Molecular Properties

Compound Name3-amino-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione
PubChem CID793041
Molecular FormulaC11H14N4S2
Molecular Weight266.39 g/mol
Exact Mass266.07
IUPAC Name3-amino-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione
SMILESCCN1CCc2c(sc3nc(=S)[nH]c(N)c23)C1
InChIInChI=1S/C11H14N4S2/c1-2-15-4-3-6-7(5-15)17-10-8(6)9(12)13-11(16)14-10/h2-5H2,1H3,(H3,12,13,14,16)
InChIKeyUFCNHUUDRQJFJT-UHFFFAOYSA-N
XLogP2.31
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione
CID 753984
3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione
CID 2881043
5-(dimethylamino)-11-ethyl-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 11659164
5-hydrazinyl-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 31887726
5-benzyl-N,N,11-triethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 42803178
4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]morpholine
CID 42803173
4-amino-5,6-dimethyl-3H-thieno[2,3-d]pyrimidine-2-thione
CID 712738
11-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2009327
4-amino-11-ethyl-5-[(4-ethylphenoxy)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2021469
4-amino-5-[(2-chlorophenoxy)methyl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2020981
1-[4-(11-ethyl-5-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 42800126
11-ethyl-4-(4-methylphenyl)-5-propylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849596

Frequently Asked Questions

What is the IUPAC name of 3-amino-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione?
The IUPAC name of 3-amino-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione (CID 793041) is 3-amino-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione.
What is the SMILES notation for 3-amino-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione?
The canonical SMILES for 3-amino-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione is CCN1CCc2c(sc3nc(=S)[nH]c(N)c23)C1.
What is the InChIKey of 3-amino-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione?
The InChIKey is UFCNHUUDRQJFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S2/c1-2-15-4-3-6-7(5-15)17-10-8(6)9(12)13-11(16)14-10/h2-5H2,1H3,(H3,12,13,14,16).
What are the key properties of 3-amino-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione?
3-amino-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione has a molecular weight of 266.39 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione is sourced from PubChem (CID 793041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).