1,3-benzothiazol-2-yl N,N-dimethylcarbamodithioate

C10H10N2S3 — CID 18914

IUPAC1,3-benzothiazol-2-yl N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)Sc1nc2ccccc2s1
InChIInChI=1S/C10H10N2S3/c1-12(2)10(13)15-9-11-7-5-3-4-6-8(7)14-9/h3-6H,1-2H3
InChIKeyDQXSUEZFMYQFSC-UHFFFAOYSA-N
MW254.41 g/mol
LogP3.23
Rot. Bonds1

About 1,3-benzothiazol-2-yl N,N-dimethylcarbamodithioate

1,3-benzothiazol-2-yl N,N-dimethylcarbamodithioate (PubChem CID 18914) has the molecular formula C10H10N2S3 and a molecular weight of 254.41 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl N,N-dimethylcarbamodithioate
PubChem CID18914
Molecular FormulaC10H10N2S3
Molecular Weight254.41 g/mol
Exact Mass254.00
IUPAC Name1,3-benzothiazol-2-yl N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)Sc1nc2ccccc2s1
InChIInChI=1S/C10H10N2S3/c1-12(2)10(13)15-9-11-7-5-3-4-6-8(7)14-9/h3-6H,1-2H3
InChIKeyDQXSUEZFMYQFSC-UHFFFAOYSA-N
XLogP3.23
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl N,N-dimethylcarbamodithioate?
The IUPAC name of 1,3-benzothiazol-2-yl N,N-dimethylcarbamodithioate (CID 18914) is 1,3-benzothiazol-2-yl N,N-dimethylcarbamodithioate.
What is the SMILES notation for 1,3-benzothiazol-2-yl N,N-dimethylcarbamodithioate?
The canonical SMILES for 1,3-benzothiazol-2-yl N,N-dimethylcarbamodithioate is CN(C)C(=S)Sc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-yl N,N-dimethylcarbamodithioate?
The InChIKey is DQXSUEZFMYQFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2S3/c1-12(2)10(13)15-9-11-7-5-3-4-6-8(7)14-9/h3-6H,1-2H3.
What are the key properties of 1,3-benzothiazol-2-yl N,N-dimethylcarbamodithioate?
1,3-benzothiazol-2-yl N,N-dimethylcarbamodithioate has a molecular weight of 254.41 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl N,N-dimethylcarbamodithioate is sourced from PubChem (CID 18914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).