1,2-benzothiazole;ethanamine;ethane;S-[4-(4-methoxyphenyl)phenyl]thiohydroxylamine

C24H31N3OS2 — CID 143285261

IUPAC1,2-benzothiazole;ethanamine;ethane;S-[4-(4-methoxyphenyl)phenyl]thiohydroxylamine
SMILESCC.CCN.COc1ccc(-c2ccc(SN)cc2)cc1.c1ccc2sncc2c1
InChIInChI=1S/C13H13NOS.C7H5NS.C2H7N.C2H6/c1-15-12-6-2-10(3-7-12)11-4-8-13(16-14)9-5-11;1-2-4-7-6(3-1)5-8-9-7;1-2-3;1-2/h2-9H,14H2,1H3;1-5H;2-3H2,1H3;1-2H3
InChIKeyDMKDKWWDDZKZNG-UHFFFAOYSA-N
MW441.67 g/mol
LogP6.62
Rot. Bonds3

About 1,2-benzothiazole;ethanamine;ethane;S-[4-(4-methoxyphenyl)phenyl]thiohydroxylamine

1,2-benzothiazole;ethanamine;ethane;S-[4-(4-methoxyphenyl)phenyl]thiohydroxylamine (PubChem CID 143285261) has the molecular formula C24H31N3OS2 and a molecular weight of 441.67 g/mol. Its IUPAC name is 1,2-benzothiazole;ethanamine;ethane;S-[4-(4-methoxyphenyl)phenyl]thiohydroxylamine.

Molecular Properties

Compound Name1,2-benzothiazole;ethanamine;ethane;S-[4-(4-methoxyphenyl)phenyl]thiohydroxylamine
PubChem CID143285261
Molecular FormulaC24H31N3OS2
Molecular Weight441.67 g/mol
Exact Mass441.19
IUPAC Name1,2-benzothiazole;ethanamine;ethane;S-[4-(4-methoxyphenyl)phenyl]thiohydroxylamine
SMILESCC.CCN.COc1ccc(-c2ccc(SN)cc2)cc1.c1ccc2sncc2c1
InChIInChI=1S/C13H13NOS.C7H5NS.C2H7N.C2H6/c1-15-12-6-2-10(3-7-12)11-4-8-13(16-14)9-5-11;1-2-4-7-6(3-1)5-8-9-7;1-2-3;1-2/h2-9H,14H2,1H3;1-5H;2-3H2,1H3;1-2H3
InChIKeyDMKDKWWDDZKZNG-UHFFFAOYSA-N
XLogP6.62
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.67
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazole;ethanamine;ethane;S-[4-(4-methoxyphenyl)phenyl]thiohydroxylamine?
The IUPAC name of 1,2-benzothiazole;ethanamine;ethane;S-[4-(4-methoxyphenyl)phenyl]thiohydroxylamine (CID 143285261) is 1,2-benzothiazole;ethanamine;ethane;S-[4-(4-methoxyphenyl)phenyl]thiohydroxylamine.
What is the SMILES notation for 1,2-benzothiazole;ethanamine;ethane;S-[4-(4-methoxyphenyl)phenyl]thiohydroxylamine?
The canonical SMILES for 1,2-benzothiazole;ethanamine;ethane;S-[4-(4-methoxyphenyl)phenyl]thiohydroxylamine is CC.CCN.COc1ccc(-c2ccc(SN)cc2)cc1.c1ccc2sncc2c1.
What is the InChIKey of 1,2-benzothiazole;ethanamine;ethane;S-[4-(4-methoxyphenyl)phenyl]thiohydroxylamine?
The InChIKey is DMKDKWWDDZKZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS.C7H5NS.C2H7N.C2H6/c1-15-12-6-2-10(3-7-12)11-4-8-13(16-14)9-5-11;1-2-4-7-6(3-1)5-8-9-7;1-2-3;1-2/h2-9H,14H2,1H3;1-5H;2-3H2,1H3;1-2H3.
What are the key properties of 1,2-benzothiazole;ethanamine;ethane;S-[4-(4-methoxyphenyl)phenyl]thiohydroxylamine?
1,2-benzothiazole;ethanamine;ethane;S-[4-(4-methoxyphenyl)phenyl]thiohydroxylamine has a molecular weight of 441.67 g/mol, XLogP of 6.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzothiazole;ethanamine;ethane;S-[4-(4-methoxyphenyl)phenyl]thiohydroxylamine is sourced from PubChem (CID 143285261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).