3-(diethylaminomethyl)-1,3-benzothiazole-2-thione

C12H16N2S2 — CID 748067

IUPAC3-(diethylaminomethyl)-1,3-benzothiazole-2-thione
SMILESCCN(CC)Cn1c(=S)sc2ccccc21
InChIInChI=1S/C12H16N2S2/c1-3-13(4-2)9-14-10-7-5-6-8-11(10)16-12(14)15/h5-8H,3-4,9H2,1-2H3
InChIKeyZKHCQSQRLDZAOP-UHFFFAOYSA-N
MW252.41 g/mol
LogP3.73
Rot. Bonds4

About 3-(diethylaminomethyl)-1,3-benzothiazole-2-thione

3-(diethylaminomethyl)-1,3-benzothiazole-2-thione (PubChem CID 748067) has the molecular formula C12H16N2S2 and a molecular weight of 252.41 g/mol. Its IUPAC name is 3-(diethylaminomethyl)-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name3-(diethylaminomethyl)-1,3-benzothiazole-2-thione
PubChem CID748067
Molecular FormulaC12H16N2S2
Molecular Weight252.41 g/mol
Exact Mass252.08
IUPAC Name3-(diethylaminomethyl)-1,3-benzothiazole-2-thione
SMILESCCN(CC)Cn1c(=S)sc2ccccc21
InChIInChI=1S/C12H16N2S2/c1-3-13(4-2)9-14-10-7-5-6-8-11(10)16-12(14)15/h5-8H,3-4,9H2,1-2H3
InChIKeyZKHCQSQRLDZAOP-UHFFFAOYSA-N
XLogP3.73
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Methylbenzothiazole-2(3H)-thione
CID 75264
3-(4-(4-cyclohexylpiperazin-1-yl)butyl)benzo(d)thiazole-2(3H)-thione
CID 17756659
2-Benzothiazolinethione, 3-(morpholinomethyl)-
CID 258808
3-(Piperidinomethyl)-2-benzothiazolinethione
CID 248759
(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
3-Prop-2-enyl-1,3-benzothiazole-2-thione
CID 332007
3-methylbenzothiazole-2(3H)-selone
CID 76030
(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enylthiourea
CID 5754122
1-Cyclopentyl-3-[2-(methylsulfanyl)phenyl]thiourea
CID 19648710

Frequently Asked Questions

What is the IUPAC name of 3-(diethylaminomethyl)-1,3-benzothiazole-2-thione?
The IUPAC name of 3-(diethylaminomethyl)-1,3-benzothiazole-2-thione (CID 748067) is 3-(diethylaminomethyl)-1,3-benzothiazole-2-thione.
What is the SMILES notation for 3-(diethylaminomethyl)-1,3-benzothiazole-2-thione?
The canonical SMILES for 3-(diethylaminomethyl)-1,3-benzothiazole-2-thione is CCN(CC)Cn1c(=S)sc2ccccc21.
What is the InChIKey of 3-(diethylaminomethyl)-1,3-benzothiazole-2-thione?
The InChIKey is ZKHCQSQRLDZAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S2/c1-3-13(4-2)9-14-10-7-5-6-8-11(10)16-12(14)15/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 3-(diethylaminomethyl)-1,3-benzothiazole-2-thione?
3-(diethylaminomethyl)-1,3-benzothiazole-2-thione has a molecular weight of 252.41 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylaminomethyl)-1,3-benzothiazole-2-thione is sourced from PubChem (CID 748067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).