1,3-thiazol-2-yl N,N-diethylcarbamodithioate

C8H12N2S3 — CID 150695189

IUPAC1,3-thiazol-2-yl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1nccs1
InChIInChI=1S/C8H12N2S3/c1-3-10(4-2)8(11)13-7-9-5-6-12-7/h5-6H,3-4H2,1-2H3
InChIKeyJKRUHHRUDYROKL-UHFFFAOYSA-N
MW232.40 g/mol
LogP2.86
Rot. Bonds3

About 1,3-thiazol-2-yl N,N-diethylcarbamodithioate

1,3-thiazol-2-yl N,N-diethylcarbamodithioate (PubChem CID 150695189) has the molecular formula C8H12N2S3 and a molecular weight of 232.40 g/mol. Its IUPAC name is 1,3-thiazol-2-yl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name1,3-thiazol-2-yl N,N-diethylcarbamodithioate
PubChem CID150695189
Molecular FormulaC8H12N2S3
Molecular Weight232.40 g/mol
Exact Mass232.02
IUPAC Name1,3-thiazol-2-yl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1nccs1
InChIInChI=1S/C8H12N2S3/c1-3-10(4-2)8(11)13-7-9-5-6-12-7/h5-6H,3-4H2,1-2H3
InChIKeyJKRUHHRUDYROKL-UHFFFAOYSA-N
XLogP2.86
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-thiazol-2-yl carbamodithioate
CID 154362539
1,3-thiazol-2-ylsulfanylformic acid
CID 88841214
2-N,2-N-diethyl-6-(1,3-thiazol-2-ylsulfanyl)-1,3,5-triazine-2,4-diamine
CID 80885759
[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl] N,N-diethylcarbamodithioate
CID 52574666
2-ethyl-2-(1,3-thiazol-2-ylsulfanyl)butanoic acid
CID 114993374
2-(1,3-thiazol-2-yltetrasulfanyl)-1,3-thiazole
CID 141178698
ethyl 2-(1,3-thiazol-2-ylsulfanyl)acetate
CID 60658748
2-(1,3-thiazol-2-ylsulfanyl)butanamide
CID 62900689
N,N-diethylethanamine;1,3-thiazol-2-ylcarbamodithioic acid
CID 12657202
5-methyl-2-(1,3-thiazol-2-ylsulfanylmethyl)-1,3-thiazole
CID 130670824
diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;gold
CID 87918592
(2-methyl-1,3-thiazol-4-yl)methyl N,N-diethylcarbamodithioate
CID 588965

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-2-yl N,N-diethylcarbamodithioate?
The IUPAC name of 1,3-thiazol-2-yl N,N-diethylcarbamodithioate (CID 150695189) is 1,3-thiazol-2-yl N,N-diethylcarbamodithioate.
What is the SMILES notation for 1,3-thiazol-2-yl N,N-diethylcarbamodithioate?
The canonical SMILES for 1,3-thiazol-2-yl N,N-diethylcarbamodithioate is CCN(CC)C(=S)Sc1nccs1.
What is the InChIKey of 1,3-thiazol-2-yl N,N-diethylcarbamodithioate?
The InChIKey is JKRUHHRUDYROKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S3/c1-3-10(4-2)8(11)13-7-9-5-6-12-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 1,3-thiazol-2-yl N,N-diethylcarbamodithioate?
1,3-thiazol-2-yl N,N-diethylcarbamodithioate has a molecular weight of 232.40 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-2-yl N,N-diethylcarbamodithioate is sourced from PubChem (CID 150695189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).