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

C19H31N3O2S3 — CID 173357231

IUPAC2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(2-methylpropan-1-amine)
SMILESCC(C)CN.CC(C)CN.O=C(S)CC(C(=O)S)c1nc2ccccc2s1
InChIInChI=1S/C11H9NO2S3.2C4H11N/c13-9(15)5-6(11(14)16)10-12-7-3-1-2-4-8(7)17-10;2*1-4(2)3-5/h1-4,6H,5H2,(H,13,15)(H,14,16);2*4H,3,5H2,1-2H3
InChIKeyHAJQICKAYMBCOK-UHFFFAOYSA-N
MW429.68 g/mol
LogP3.88
Rot. Bonds6

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

2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(2-methylpropan-1-amine) (PubChem CID 173357231) has the molecular formula C19H31N3O2S3 and a molecular weight of 429.68 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(2-methylpropan-1-amine).

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(2-methylpropan-1-amine)
PubChem CID173357231
Molecular FormulaC19H31N3O2S3
Molecular Weight429.68 g/mol
Exact Mass429.16
IUPAC Name2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(2-methylpropan-1-amine)
SMILESCC(C)CN.CC(C)CN.O=C(S)CC(C(=O)S)c1nc2ccccc2s1
InChIInChI=1S/C11H9NO2S3.2C4H11N/c13-9(15)5-6(11(14)16)10-12-7-3-1-2-4-8(7)17-10;2*1-4(2)3-5/h1-4,6H,5H2,(H,13,15)(H,14,16);2*4H,3,5H2,1-2H3
InChIKeyHAJQICKAYMBCOK-UHFFFAOYSA-N
XLogP3.88
TPSA99.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.68
LogP ≤ 53.88
H-Bond Donors ≤ 54
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);phenylmethanamine
CID 173357256
2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine)
CID 173399201
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597
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-[1-(1,3-benzothiazol-2-yl)ethylamino]oxyacetamide
CID 112672683
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
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(2-methylpropan-1-amine)?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(2-methylpropan-1-amine) (CID 173357231) is 2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(2-methylpropan-1-amine).
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(2-methylpropan-1-amine)?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(2-methylpropan-1-amine) is CC(C)CN.CC(C)CN.O=C(S)CC(C(=O)S)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(2-methylpropan-1-amine)?
The InChIKey is HAJQICKAYMBCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S3.2C4H11N/c13-9(15)5-6(11(14)16)10-12-7-3-1-2-4-8(7)17-10;2*1-4(2)3-5/h1-4,6H,5H2,(H,13,15)(H,14,16);2*4H,3,5H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(2-methylpropan-1-amine)?
2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(2-methylpropan-1-amine) has a molecular weight of 429.68 g/mol, XLogP of 3.88, 6 rotatable bonds, 4 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(2-methylpropan-1-amine) is sourced from PubChem (CID 173357231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).