2-oxoethyl N-(1,3-thiazol-2-yl)carbamodithioate

C6H6N2OS3 — CID 130012413

IUPAC2-oxoethyl N-(1,3-thiazol-2-yl)carbamodithioate
SMILESO=CCSC(=S)Nc1nccs1
InChIInChI=1S/C6H6N2OS3/c9-2-4-12-6(10)8-5-7-1-3-11-5/h1-3H,4H2,(H,7,8,10)
InChIKeySYANUFXSRIDBMS-UHFFFAOYSA-N
MW218.33 g/mol
LogP1.77
Rot. Bonds3

About 2-oxoethyl N-(1,3-thiazol-2-yl)carbamodithioate

2-oxoethyl N-(1,3-thiazol-2-yl)carbamodithioate (PubChem CID 130012413) has the molecular formula C6H6N2OS3 and a molecular weight of 218.33 g/mol. Its IUPAC name is 2-oxoethyl N-(1,3-thiazol-2-yl)carbamodithioate.

Molecular Properties

Compound Name2-oxoethyl N-(1,3-thiazol-2-yl)carbamodithioate
PubChem CID130012413
Molecular FormulaC6H6N2OS3
Molecular Weight218.33 g/mol
Exact Mass217.96
IUPAC Name2-oxoethyl N-(1,3-thiazol-2-yl)carbamodithioate
SMILESO=CCSC(=S)Nc1nccs1
InChIInChI=1S/C6H6N2OS3/c9-2-4-12-6(10)8-5-7-1-3-11-5/h1-3H,4H2,(H,7,8,10)
InChIKeySYANUFXSRIDBMS-UHFFFAOYSA-N
XLogP1.77
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.33
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-oxoethyl N-(1,3-thiazol-2-yl)carbamodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

molybdenum;N-(1,3-thiazol-2-yl)carbamodithioate
CID 174708139
2-(1,3-thiazol-2-ylamino)acetaldehyde
CID 76551851
N,N'-bis(1,3-thiazol-2-yl)decanediamide
CID 17080102
N-(1,3-thiazol-2-ylcarbamothioyl)propanamide
CID 916869
molecular hydrogen;N-(1,3-thiazol-2-yl)acetamide
CID 143921220
1,3-thiazol-2-ylurea;hydrochloride
CID 118455578
N,N-diethylethanamine;1,3-thiazol-2-ylcarbamodithioic acid
CID 12657202
4-amino-N-(1,3-thiazol-2-yl)butanamide;hydrochloride
CID 168719847
1-(1,3-thiazol-2-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 117060575
(Z)-3-phenyl-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide
CID 92527231
3-oxo-N-(1,3-thiazol-2-yl)pentanamide
CID 59660018
cis-(1R,2S)-3-methylidene-1-N,2-N-bis(1,3-thiazol-2-yl)cyclopropane-1,2-dicarboxamide
CID 2313436

Frequently Asked Questions

What is the IUPAC name of 2-oxoethyl N-(1,3-thiazol-2-yl)carbamodithioate?
The IUPAC name of 2-oxoethyl N-(1,3-thiazol-2-yl)carbamodithioate (CID 130012413) is 2-oxoethyl N-(1,3-thiazol-2-yl)carbamodithioate.
What is the SMILES notation for 2-oxoethyl N-(1,3-thiazol-2-yl)carbamodithioate?
The canonical SMILES for 2-oxoethyl N-(1,3-thiazol-2-yl)carbamodithioate is O=CCSC(=S)Nc1nccs1.
What is the InChIKey of 2-oxoethyl N-(1,3-thiazol-2-yl)carbamodithioate?
The InChIKey is SYANUFXSRIDBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2OS3/c9-2-4-12-6(10)8-5-7-1-3-11-5/h1-3H,4H2,(H,7,8,10).
What are the key properties of 2-oxoethyl N-(1,3-thiazol-2-yl)carbamodithioate?
2-oxoethyl N-(1,3-thiazol-2-yl)carbamodithioate has a molecular weight of 218.33 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethyl N-(1,3-thiazol-2-yl)carbamodithioate is sourced from PubChem (CID 130012413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).