3H-1,3-benzothiazole-2-thione;N,N-diethylethanamine

C13H20N2S2 — CID 3034710

IUPAC3H-1,3-benzothiazole-2-thione;N,N-diethylethanamine
SMILESCCN(CC)CC.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2.C6H15N/c9-7-8-5-3-1-2-4-6(5)10-7;1-4-7(5-2)6-3/h1-4H,(H,8,9);4-6H2,1-3H3
InChIKeyDVUKIEBZAXCCAA-UHFFFAOYSA-N
MW268.45 g/mol
LogP4.31
Rot. Bonds3

About 3H-1,3-benzothiazole-2-thione;N,N-diethylethanamine

3H-1,3-benzothiazole-2-thione;N,N-diethylethanamine (PubChem CID 3034710) has the molecular formula C13H20N2S2 and a molecular weight of 268.45 g/mol. Its IUPAC name is 3H-1,3-benzothiazole-2-thione;N,N-diethylethanamine.

Molecular Properties

Compound Name3H-1,3-benzothiazole-2-thione;N,N-diethylethanamine
PubChem CID3034710
Molecular FormulaC13H20N2S2
Molecular Weight268.45 g/mol
Exact Mass268.11
IUPAC Name3H-1,3-benzothiazole-2-thione;N,N-diethylethanamine
SMILESCCN(CC)CC.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2.C6H15N/c9-7-8-5-3-1-2-4-6(5)10-7;1-4-7(5-2)6-3/h1-4H,(H,8,9);4-6H2,1-3H3
InChIKeyDVUKIEBZAXCCAA-UHFFFAOYSA-N
XLogP4.31
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Mercaptobenzothiazole
CID 697993
6-Amino-2-mercaptobenzothiazole
CID 853584
3-Methylbenzothiazole-2(3H)-thione
CID 75264
3-(4-(4-cyclohexylpiperazin-1-yl)butyl)benzo(d)thiazole-2(3H)-thione
CID 17756659
Imidodicarbonimidic diamide, N-phenyl-, compd. with 2(3H)-benzothiazolethione (1:1)
CID 3034162
3-Methyl-1,3-benzothiazol-2(3H)-imine
CID 84642
3-(Piperidinomethyl)-2-benzothiazolinethione
CID 248759
2,3-Dihydrobenzo[d]thiazole-2-thiol
CID 3266369
(1E)-3-(2-thioxo-1,3-benzothiazol-3(2H)-yl)propanal oxime
CID 9554417
2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-N-phenylethanethioamide
CID 1712663
(2Z)-2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-N-phenylethanethioamide
CID 1712666
1-(3-Methyl-3H-benzothiazol-2-ylidene)-propane-2-thione
CID 721517

Frequently Asked Questions

What is the IUPAC name of 3H-1,3-benzothiazole-2-thione;N,N-diethylethanamine?
The IUPAC name of 3H-1,3-benzothiazole-2-thione;N,N-diethylethanamine (CID 3034710) is 3H-1,3-benzothiazole-2-thione;N,N-diethylethanamine.
What is the SMILES notation for 3H-1,3-benzothiazole-2-thione;N,N-diethylethanamine?
The canonical SMILES for 3H-1,3-benzothiazole-2-thione;N,N-diethylethanamine is CCN(CC)CC.S=c1[nH]c2ccccc2s1.
What is the InChIKey of 3H-1,3-benzothiazole-2-thione;N,N-diethylethanamine?
The InChIKey is DVUKIEBZAXCCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS2.C6H15N/c9-7-8-5-3-1-2-4-6(5)10-7;1-4-7(5-2)6-3/h1-4H,(H,8,9);4-6H2,1-3H3.
What are the key properties of 3H-1,3-benzothiazole-2-thione;N,N-diethylethanamine?
3H-1,3-benzothiazole-2-thione;N,N-diethylethanamine has a molecular weight of 268.45 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-benzothiazole-2-thione;N,N-diethylethanamine is sourced from PubChem (CID 3034710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).