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

C35H63N3O2S3 — CID 173399201

IUPAC2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine)
SMILESCCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.O=C(S)CC(C(=O)S)c1nc2ccccc2s1
InChIInChI=1S/2C12H27N.C11H9NO2S3/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;13-9(15)5-6(11(14)16)10-12-7-3-1-2-4-8(7)17-10/h2*4-12H2,1-3H3;1-4,6H,5H2,(H,13,15)(H,14,16)
InChIKeyDKIXXHVVWIQVRZ-UHFFFAOYSA-N
MW654.11 g/mol
LogP10.06
Rot. Bonds22

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

2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine) (PubChem CID 173399201) has the molecular formula C35H63N3O2S3 and a molecular weight of 654.11 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine).

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine)
PubChem CID173399201
Molecular FormulaC35H63N3O2S3
Molecular Weight654.11 g/mol
Exact Mass653.41
IUPAC Name2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine)
SMILESCCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.O=C(S)CC(C(=O)S)c1nc2ccccc2s1
InChIInChI=1S/2C12H27N.C11H9NO2S3/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;13-9(15)5-6(11(14)16)10-12-7-3-1-2-4-8(7)17-10/h2*4-12H2,1-3H3;1-4,6H,5H2,(H,13,15)(H,14,16)
InChIKeyDKIXXHVVWIQVRZ-UHFFFAOYSA-N
XLogP10.06
TPSA53.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.11
LogP ≤ 510.06
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(2-methylpropan-1-amine)
CID 173357231
2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);phenylmethanamine
CID 173357256
2-(1,3-benzothiazol-2-yl)-2-methylbutanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine)
CID 173374825
2-(1,3-benzothiazol-2-yl)-N,N-dibutylacetamide
CID 54184308
ethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate
CID 88658515
calcium 2-(1,3-benzothiazol-2-yl)-4-oxo-4-sulfidobutanoate
CID 18967026
2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid
CID 104572950
2-(6-cyclohexyl-1,3-benzothiazol-2-yl)butanebis(thioic S-acid)
CID 54385695
2-[4-(benzylamino)-1,3-benzothiazol-2-yl]butanebis(thioic S-acid)
CID 54202090
ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808
2-hexadecan-3-yl-1,3-benzothiazole
CID 70411784
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide
CID 9047967

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine)?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine) (CID 173399201) is 2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine).
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine)?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine) is CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.O=C(S)CC(C(=O)S)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine)?
The InChIKey is DKIXXHVVWIQVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H27N.C11H9NO2S3/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;13-9(15)5-6(11(14)16)10-12-7-3-1-2-4-8(7)17-10/h2*4-12H2,1-3H3;1-4,6H,5H2,(H,13,15)(H,14,16).
What are the key properties of 2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine)?
2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine) has a molecular weight of 654.11 g/mol, XLogP of 10.06, 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)butanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine) is sourced from PubChem (CID 173399201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).