5-N-(2-methylsulfanylethyl)-1,3-benzothiazole-4,5-diamine

C10H13N3S2 — CID 63983982

IUPAC5-N-(2-methylsulfanylethyl)-1,3-benzothiazole-4,5-diamine
SMILESCSCCNc1ccc2scnc2c1N
InChIInChI=1S/C10H13N3S2/c1-14-5-4-12-7-2-3-8-10(9(7)11)13-6-15-8/h2-3,6,12H,4-5,11H2,1H3
InChIKeyITVUFHCEVKDMSB-UHFFFAOYSA-N
MW239.37 g/mol
LogP2.65
Rot. Bonds4

About 5-N-(2-methylsulfanylethyl)-1,3-benzothiazole-4,5-diamine

5-N-(2-methylsulfanylethyl)-1,3-benzothiazole-4,5-diamine (PubChem CID 63983982) has the molecular formula C10H13N3S2 and a molecular weight of 239.37 g/mol. Its IUPAC name is 5-N-(2-methylsulfanylethyl)-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(2-methylsulfanylethyl)-1,3-benzothiazole-4,5-diamine
PubChem CID63983982
Molecular FormulaC10H13N3S2
Molecular Weight239.37 g/mol
Exact Mass239.06
IUPAC Name5-N-(2-methylsulfanylethyl)-1,3-benzothiazole-4,5-diamine
SMILESCSCCNc1ccc2scnc2c1N
InChIInChI=1S/C10H13N3S2/c1-14-5-4-12-7-2-3-8-10(9(7)11)13-6-15-8/h2-3,6,12H,4-5,11H2,1H3
InChIKeyITVUFHCEVKDMSB-UHFFFAOYSA-N
XLogP2.65
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.37
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-(2-methylsulfanylethyl)-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-(2-methylsulfanylethyl)-1,3-benzothiazole-4,5-diamine (CID 63983982) is 5-N-(2-methylsulfanylethyl)-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-(2-methylsulfanylethyl)-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-(2-methylsulfanylethyl)-1,3-benzothiazole-4,5-diamine is CSCCNc1ccc2scnc2c1N.
What is the InChIKey of 5-N-(2-methylsulfanylethyl)-1,3-benzothiazole-4,5-diamine?
The InChIKey is ITVUFHCEVKDMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S2/c1-14-5-4-12-7-2-3-8-10(9(7)11)13-6-15-8/h2-3,6,12H,4-5,11H2,1H3.
What are the key properties of 5-N-(2-methylsulfanylethyl)-1,3-benzothiazole-4,5-diamine?
5-N-(2-methylsulfanylethyl)-1,3-benzothiazole-4,5-diamine has a molecular weight of 239.37 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-methylsulfanylethyl)-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 63983982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).