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

C11H16N2S2 — CID 3036970

IUPAC3H-1,3-benzothiazole-2-thione;N-ethylethanamine
SMILESCCNCC.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2.C4H11N/c9-7-8-5-3-1-2-4-6(5)10-7;1-3-5-4-2/h1-4H,(H,8,9);5H,3-4H2,1-2H3
InChIKeyKBGASPZQKDYDDG-UHFFFAOYSA-N
MW240.40 g/mol
LogP3.57
Rot. Bonds2

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

3H-1,3-benzothiazole-2-thione;N-ethylethanamine (PubChem CID 3036970) has the molecular formula C11H16N2S2 and a molecular weight of 240.40 g/mol. Its IUPAC name is 3H-1,3-benzothiazole-2-thione;N-ethylethanamine.

Molecular Properties

Compound Name3H-1,3-benzothiazole-2-thione;N-ethylethanamine
PubChem CID3036970
Molecular FormulaC11H16N2S2
Molecular Weight240.40 g/mol
Exact Mass240.08
IUPAC Name3H-1,3-benzothiazole-2-thione;N-ethylethanamine
SMILESCCNCC.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2.C4H11N/c9-7-8-5-3-1-2-4-6(5)10-7;1-3-5-4-2/h1-4H,(H,8,9);5H,3-4H2,1-2H3
InChIKeyKBGASPZQKDYDDG-UHFFFAOYSA-N
XLogP3.57
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.40
LogP ≤ 53.57
H-Bond Donors ≤ 52
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-(Piperidinomethyl)-2-benzothiazolinethione
CID 248759
N-Methyl-2-(methylsulfanyl)aniline
CID 12707653
2,3-Dihydrobenzo[d]thiazole-2-thiol
CID 3266369
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
Zinc di(benzothiazol-2-yl) disulphide
CID 21930509

Frequently Asked Questions

What is the IUPAC name of 3H-1,3-benzothiazole-2-thione;N-ethylethanamine?
The IUPAC name of 3H-1,3-benzothiazole-2-thione;N-ethylethanamine (CID 3036970) is 3H-1,3-benzothiazole-2-thione;N-ethylethanamine.
What is the SMILES notation for 3H-1,3-benzothiazole-2-thione;N-ethylethanamine?
The canonical SMILES for 3H-1,3-benzothiazole-2-thione;N-ethylethanamine is CCNCC.S=c1[nH]c2ccccc2s1.
What is the InChIKey of 3H-1,3-benzothiazole-2-thione;N-ethylethanamine?
The InChIKey is KBGASPZQKDYDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS2.C4H11N/c9-7-8-5-3-1-2-4-6(5)10-7;1-3-5-4-2/h1-4H,(H,8,9);5H,3-4H2,1-2H3.
What are the key properties of 3H-1,3-benzothiazole-2-thione;N-ethylethanamine?
3H-1,3-benzothiazole-2-thione;N-ethylethanamine has a molecular weight of 240.40 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-benzothiazole-2-thione;N-ethylethanamine is sourced from PubChem (CID 3036970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).