2-(1,3-benzothiazol-2-yl)-2-methylbutanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine)

C36H65N3O2S3 — CID 173374825

IUPAC2-(1,3-benzothiazol-2-yl)-2-methylbutanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine)
SMILESCC(CC(=O)S)(C(=O)S)c1nc2ccccc2s1.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIInChI=1S/C12H11NO2S3.2C12H27N/c1-12(11(15)17,6-9(14)16)10-13-7-4-2-3-5-8(7)18-10;2*1-4-7-10-13(11-8-5-2)12-9-6-3/h2-5H,6H2,1H3,(H,14,16)(H,15,17);2*4-12H2,1-3H3
InChIKeyHDMOIPWOMUEYGN-UHFFFAOYSA-N
MW668.14 g/mol
LogP10.23
Rot. Bonds22

About 2-(1,3-benzothiazol-2-yl)-2-methylbutanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine)

2-(1,3-benzothiazol-2-yl)-2-methylbutanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine) (PubChem CID 173374825) has the molecular formula C36H65N3O2S3 and a molecular weight of 668.14 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-methylbutanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine).

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2-methylbutanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine)
PubChem CID173374825
Molecular FormulaC36H65N3O2S3
Molecular Weight668.14 g/mol
Exact Mass667.42
IUPAC Name2-(1,3-benzothiazol-2-yl)-2-methylbutanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine)
SMILESCC(CC(=O)S)(C(=O)S)c1nc2ccccc2s1.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIInChI=1S/C12H11NO2S3.2C12H27N/c1-12(11(15)17,6-9(14)16)10-13-7-4-2-3-5-8(7)18-10;2*1-4-7-10-13(11-8-5-2)12-9-6-3/h2-5H,6H2,1H3,(H,14,16)(H,15,17);2*4-12H2,1-3H3
InChIKeyHDMOIPWOMUEYGN-UHFFFAOYSA-N
XLogP10.23
TPSA53.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.14
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine)
CID 173399201
2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid
CID 173410321
3-acetyl-3-(1,3-benzothiazol-2-yl)pentanedioic acid
CID 91100037
2-(1,3-benzothiazol-2-yl)-N,N-dibutylacetamide
CID 54184308
2-[(3S)-3-methylhept-1-en-3-yl]-1,3-benzothiazole
CID 122202776
2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
CID 11781873
(E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide
CID 55598803
N-(1,3-benzothiazol-2-yl)-3-[butyl(methyl)amino]propanamide
CID 108806837
benzoic acid;N,N-dioctyloctan-1-amine
CID 68632101
4-(1,3-benzothiazol-2-yl)-N-butyl-N-ethylbutanamide
CID 78783707
1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one
CID 43125597
1,3-benzothiazole-2-carbonyl(propyl)carbamic acid
CID 71072086

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-methylbutanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine)?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-methylbutanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine) (CID 173374825) is 2-(1,3-benzothiazol-2-yl)-2-methylbutanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine).
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-methylbutanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine)?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-methylbutanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine) is CC(CC(=O)S)(C(=O)S)c1nc2ccccc2s1.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-methylbutanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine)?
The InChIKey is HDMOIPWOMUEYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S3.2C12H27N/c1-12(11(15)17,6-9(14)16)10-13-7-4-2-3-5-8(7)18-10;2*1-4-7-10-13(11-8-5-2)12-9-6-3/h2-5H,6H2,1H3,(H,14,16)(H,15,17);2*4-12H2,1-3H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-methylbutanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine)?
2-(1,3-benzothiazol-2-yl)-2-methylbutanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine) has a molecular weight of 668.14 g/mol, XLogP of 10.23, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-2-methylbutanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine) is sourced from PubChem (CID 173374825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).