thianthrene-2,7-diamine

C12H10N2S2 — CID 13215771

IUPACthianthrene-2,7-diamine
SMILESNc1ccc2c(c1)Sc1ccc(N)cc1S2
InChIInChI=1S/C12H10N2S2/c13-7-1-3-9-11(5-7)16-10-4-2-8(14)6-12(10)15-9/h1-6H,13-14H2
InChIKeyKLPIAMYYFDMYTB-UHFFFAOYSA-N
MW246.36 g/mol
LogP3.47
Rot. Bonds

About thianthrene-2,7-diamine

thianthrene-2,7-diamine (PubChem CID 13215771) has the molecular formula C12H10N2S2 and a molecular weight of 246.36 g/mol. Its IUPAC name is thianthrene-2,7-diamine.

Molecular Properties

Compound Namethianthrene-2,7-diamine
PubChem CID13215771
Molecular FormulaC12H10N2S2
Molecular Weight246.36 g/mol
Exact Mass246.03
IUPAC Namethianthrene-2,7-diamine
SMILESNc1ccc2c(c1)Sc1ccc(N)cc1S2
InChIInChI=1S/C12H10N2S2/c13-7-1-3-9-11(5-7)16-10-4-2-8(14)6-12(10)15-9/h1-6H,13-14H2
InChIKeyKLPIAMYYFDMYTB-UHFFFAOYSA-N
XLogP3.47
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of thianthrene-2,7-diamine?
The IUPAC name of thianthrene-2,7-diamine (CID 13215771) is thianthrene-2,7-diamine.
What is the SMILES notation for thianthrene-2,7-diamine?
The canonical SMILES for thianthrene-2,7-diamine is Nc1ccc2c(c1)Sc1ccc(N)cc1S2.
What is the InChIKey of thianthrene-2,7-diamine?
The InChIKey is KLPIAMYYFDMYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2S2/c13-7-1-3-9-11(5-7)16-10-4-2-8(14)6-12(10)15-9/h1-6H,13-14H2.
What are the key properties of thianthrene-2,7-diamine?
thianthrene-2,7-diamine has a molecular weight of 246.36 g/mol, XLogP of 3.47, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thianthrene-2,7-diamine is sourced from PubChem (CID 13215771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).