2-butylsulfanyl-1,3-benzothiazol-6-amine

C11H14N2S2 — CID 3101507

IUPAC2-butylsulfanyl-1,3-benzothiazol-6-amine
SMILESCCCCSc1nc2ccc(N)cc2s1
InChIInChI=1S/C11H14N2S2/c1-2-3-6-14-11-13-9-5-4-8(12)7-10(9)15-11/h4-5,7H,2-3,6,12H2,1H3
InChIKeyIKDDAAYXSLTBCS-UHFFFAOYSA-N
MW238.38 g/mol
LogP3.77
Rot. Bonds4

About 2-butylsulfanyl-1,3-benzothiazol-6-amine

2-butylsulfanyl-1,3-benzothiazol-6-amine (PubChem CID 3101507) has the molecular formula C11H14N2S2 and a molecular weight of 238.38 g/mol. Its IUPAC name is 2-butylsulfanyl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-butylsulfanyl-1,3-benzothiazol-6-amine
PubChem CID3101507
Molecular FormulaC11H14N2S2
Molecular Weight238.38 g/mol
Exact Mass238.06
IUPAC Name2-butylsulfanyl-1,3-benzothiazol-6-amine
SMILESCCCCSc1nc2ccc(N)cc2s1
InChIInChI=1S/C11H14N2S2/c1-2-3-6-14-11-13-9-5-4-8(12)7-10(9)15-11/h4-5,7H,2-3,6,12H2,1H3
InChIKeyIKDDAAYXSLTBCS-UHFFFAOYSA-N
XLogP3.77
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-butylsulfanyl-1,3-benzothiazol-6-amine?
The IUPAC name of 2-butylsulfanyl-1,3-benzothiazol-6-amine (CID 3101507) is 2-butylsulfanyl-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-butylsulfanyl-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-butylsulfanyl-1,3-benzothiazol-6-amine is CCCCSc1nc2ccc(N)cc2s1.
What is the InChIKey of 2-butylsulfanyl-1,3-benzothiazol-6-amine?
The InChIKey is IKDDAAYXSLTBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S2/c1-2-3-6-14-11-13-9-5-4-8(12)7-10(9)15-11/h4-5,7H,2-3,6,12H2,1H3.
What are the key properties of 2-butylsulfanyl-1,3-benzothiazol-6-amine?
2-butylsulfanyl-1,3-benzothiazol-6-amine has a molecular weight of 238.38 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 3101507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).