11,13-diamino-8-thia-10,12-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-7-thione

C10H10N4S2 — CID 5473102

IUPAC11,13-diamino-8-thia-10,12-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-7-thione
SMILESNc1nc(N)c2c3c(c(=S)sc2n1)CCC3
InChIInChI=1S/C10H10N4S2/c11-7-6-4-2-1-3-5(4)9(15)16-8(6)14-10(12)13-7/h1-3H2,(H4,11,12,13,14)
InChIKeyJAOOXAYSZGQHJM-UHFFFAOYSA-N
MW250.35 g/mol
LogP2.07
Rot. Bonds

About 11,13-diamino-8-thia-10,12-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-7-thione

11,13-diamino-8-thia-10,12-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-7-thione (PubChem CID 5473102) has the molecular formula C10H10N4S2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 11,13-diamino-8-thia-10,12-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-7-thione.

Molecular Properties

Compound Name11,13-diamino-8-thia-10,12-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-7-thione
PubChem CID5473102
Molecular FormulaC10H10N4S2
Molecular Weight250.35 g/mol
Exact Mass250.03
IUPAC Name11,13-diamino-8-thia-10,12-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-7-thione
SMILESNc1nc(N)c2c3c(c(=S)sc2n1)CCC3
InChIInChI=1S/C10H10N4S2/c11-7-6-4-2-1-3-5(4)9(15)16-8(6)14-10(12)13-7/h1-3H2,(H4,11,12,13,14)
InChIKeyJAOOXAYSZGQHJM-UHFFFAOYSA-N
XLogP2.07
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_A(5)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11,13-diamino-8-thia-10,12-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-7-thione?
The IUPAC name of 11,13-diamino-8-thia-10,12-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-7-thione (CID 5473102) is 11,13-diamino-8-thia-10,12-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-7-thione.
What is the SMILES notation for 11,13-diamino-8-thia-10,12-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-7-thione?
The canonical SMILES for 11,13-diamino-8-thia-10,12-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-7-thione is Nc1nc(N)c2c3c(c(=S)sc2n1)CCC3.
What is the InChIKey of 11,13-diamino-8-thia-10,12-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-7-thione?
The InChIKey is JAOOXAYSZGQHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4S2/c11-7-6-4-2-1-3-5(4)9(15)16-8(6)14-10(12)13-7/h1-3H2,(H4,11,12,13,14).
What are the key properties of 11,13-diamino-8-thia-10,12-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-7-thione?
11,13-diamino-8-thia-10,12-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-7-thione has a molecular weight of 250.35 g/mol, XLogP of 2.07, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-diamino-8-thia-10,12-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-7-thione is sourced from PubChem (CID 5473102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).