3-methylsulfanyl-1-benzothiophene-2,4-diamine

C9H10N2S2 — CID 131145947

IUPAC3-methylsulfanyl-1-benzothiophene-2,4-diamine
SMILESCSc1c(N)sc2cccc(N)c12
InChIInChI=1S/C9H10N2S2/c1-12-8-7-5(10)3-2-4-6(7)13-9(8)11/h2-4H,10-11H2,1H3
InChIKeyLMUNVHFQWFQKOH-UHFFFAOYSA-N
MW210.33 g/mol
LogP2.79
Rot. Bonds1

About 3-methylsulfanyl-1-benzothiophene-2,4-diamine

3-methylsulfanyl-1-benzothiophene-2,4-diamine (PubChem CID 131145947) has the molecular formula C9H10N2S2 and a molecular weight of 210.33 g/mol. Its IUPAC name is 3-methylsulfanyl-1-benzothiophene-2,4-diamine.

Molecular Properties

Compound Name3-methylsulfanyl-1-benzothiophene-2,4-diamine
PubChem CID131145947
Molecular FormulaC9H10N2S2
Molecular Weight210.33 g/mol
Exact Mass210.03
IUPAC Name3-methylsulfanyl-1-benzothiophene-2,4-diamine
SMILESCSc1c(N)sc2cccc(N)c12
InChIInChI=1S/C9H10N2S2/c1-12-8-7-5(10)3-2-4-6(7)13-9(8)11/h2-4H,10-11H2,1H3
InChIKeyLMUNVHFQWFQKOH-UHFFFAOYSA-N
XLogP2.79
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.33
LogP ≤ 52.79
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 3-methylsulfanyl-1-benzothiophene-2,4-diamine?
The IUPAC name of 3-methylsulfanyl-1-benzothiophene-2,4-diamine (CID 131145947) is 3-methylsulfanyl-1-benzothiophene-2,4-diamine.
What is the SMILES notation for 3-methylsulfanyl-1-benzothiophene-2,4-diamine?
The canonical SMILES for 3-methylsulfanyl-1-benzothiophene-2,4-diamine is CSc1c(N)sc2cccc(N)c12.
What is the InChIKey of 3-methylsulfanyl-1-benzothiophene-2,4-diamine?
The InChIKey is LMUNVHFQWFQKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S2/c1-12-8-7-5(10)3-2-4-6(7)13-9(8)11/h2-4H,10-11H2,1H3.
What are the key properties of 3-methylsulfanyl-1-benzothiophene-2,4-diamine?
3-methylsulfanyl-1-benzothiophene-2,4-diamine has a molecular weight of 210.33 g/mol, XLogP of 2.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-benzothiophene-2,4-diamine is sourced from PubChem (CID 131145947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).