3H-1,3-benzothiazole-2-thione;morpholine

C11H14N2OS2 — CID 68667139

IUPAC3H-1,3-benzothiazole-2-thione;morpholine
SMILESC1COCCN1.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2.C4H9NO/c9-7-8-5-3-1-2-4-6(5)10-7;1-3-6-4-2-5-1/h1-4H,(H,8,9);5H,1-4H2
InChIKeyVVZQSQQMQGBSPB-UHFFFAOYSA-N
MW254.38 g/mol
LogP2.57
Rot. Bonds

About 3H-1,3-benzothiazole-2-thione;morpholine

3H-1,3-benzothiazole-2-thione;morpholine (PubChem CID 68667139) has the molecular formula C11H14N2OS2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 3H-1,3-benzothiazole-2-thione;morpholine.

Molecular Properties

Compound Name3H-1,3-benzothiazole-2-thione;morpholine
PubChem CID68667139
Molecular FormulaC11H14N2OS2
Molecular Weight254.38 g/mol
Exact Mass254.05
IUPAC Name3H-1,3-benzothiazole-2-thione;morpholine
SMILESC1COCCN1.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2.C4H9NO/c9-7-8-5-3-1-2-4-6(5)10-7;1-3-6-4-2-5-1/h1-4H,(H,8,9);5H,1-4H2
InChIKeyVVZQSQQMQGBSPB-UHFFFAOYSA-N
XLogP2.57
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Benzothiazolinethione, 3-(morpholinomethyl)-
CID 258808
2(3H)-Benzothiazolethione, compd. with 2-aminoethanol (1:1)
CID 3037135
2(3H)-Benzothiazolethione, compd. with N-butyl-1-butanamine (1:1)
CID 3034709
2(3H)-Benzothiazolethione, compd. with N,N-diethylethanamine (1:1)
CID 3034710
2(3H)-Benzothiazolethione, compd. with N-ethylethanamine (1:1)
CID 3036970
2(3H)-Benzothiazolethione, compd. with cyclohexanamine (1:1)
CID 14299121
2(3H)-Benzothiazolethione, compd. with 2,6-dimethylmorpholine (1:1)
CID 6454576
N-(2-morpholin-4-ylethyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
CID 5310387
3-(Anilinomethyl)-2-benzothiazolinethione
CID 219341
Morpholinyl mercaptobenzothiazole
CID 19873782
6-(2-morpholino-2-thioxo-ethyl)-3H-1,3-benzothiazol-2-one
CID 391470
2(3H)-Benzothiazolethione, compd. with hexahydro-1H-azepine (1:1)
CID 6453721

Frequently Asked Questions

What is the IUPAC name of 3H-1,3-benzothiazole-2-thione;morpholine?
The IUPAC name of 3H-1,3-benzothiazole-2-thione;morpholine (CID 68667139) is 3H-1,3-benzothiazole-2-thione;morpholine.
What is the SMILES notation for 3H-1,3-benzothiazole-2-thione;morpholine?
The canonical SMILES for 3H-1,3-benzothiazole-2-thione;morpholine is C1COCCN1.S=c1[nH]c2ccccc2s1.
What is the InChIKey of 3H-1,3-benzothiazole-2-thione;morpholine?
The InChIKey is VVZQSQQMQGBSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS2.C4H9NO/c9-7-8-5-3-1-2-4-6(5)10-7;1-3-6-4-2-5-1/h1-4H,(H,8,9);5H,1-4H2.
What are the key properties of 3H-1,3-benzothiazole-2-thione;morpholine?
3H-1,3-benzothiazole-2-thione;morpholine has a molecular weight of 254.38 g/mol, XLogP of 2.57, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-benzothiazole-2-thione;morpholine is sourced from PubChem (CID 68667139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).