acetic acid;1,3-thiazolidin-2-yl carbamodithioate

C6H12N2O2S3 — CID 174694955

IUPACacetic acid;1,3-thiazolidin-2-yl carbamodithioate
SMILESCC(=O)O.NC(=S)SC1NCCS1
InChIInChI=1S/C4H8N2S3.C2H4O2/c5-3(7)9-4-6-1-2-8-4;1-2(3)4/h4,6H,1-2H2,(H2,5,7);1H3,(H,3,4)
InChIKeyWLJGPIYEDBVRSL-UHFFFAOYSA-N
MW240.37 g/mol
LogP0.67
Rot. Bonds1

About acetic acid;1,3-thiazolidin-2-yl carbamodithioate

acetic acid;1,3-thiazolidin-2-yl carbamodithioate (PubChem CID 174694955) has the molecular formula C6H12N2O2S3 and a molecular weight of 240.37 g/mol. Its IUPAC name is acetic acid;1,3-thiazolidin-2-yl carbamodithioate.

Molecular Properties

Compound Nameacetic acid;1,3-thiazolidin-2-yl carbamodithioate
PubChem CID174694955
Molecular FormulaC6H12N2O2S3
Molecular Weight240.37 g/mol
Exact Mass240.01
IUPAC Nameacetic acid;1,3-thiazolidin-2-yl carbamodithioate
SMILESCC(=O)O.NC(=S)SC1NCCS1
InChIInChI=1S/C4H8N2S3.C2H4O2/c5-3(7)9-4-6-1-2-8-4;1-2(3)4/h4,6H,1-2H2,(H2,5,7);1H3,(H,3,4)
InChIKeyWLJGPIYEDBVRSL-UHFFFAOYSA-N
XLogP0.67
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetic acid;1,3-thiazolidin-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

1,3-thiazolidin-2-yl carbamodithioate
CID 174694956
2-(1,3-thiazolidin-2-ylsulfanyl)-1,3-thiazolidine
CID 88757972
carbamothioyl 1,3-thiazolidine-2-carboxylate
CID 154410190
ethane;1,3-thiazolidine-2-carboxylic acid
CID 144912581
acetic acid;piperazine-2-carboxamide
CID 14877963
acetic acid;piperazine-2-carboxamide
CID 174786994
bis(1,3-thiazolidin-2-yl)methanone;iron
CID 175441879
carbonic acid;2-(1-ethoxyethenyl)-1,3-thiazolidine
CID 71405468
ethyl 1,3-thiazolidine-2-carboxylate;hydrochloride
CID 55278769
ethyl 2-[(2S)-1,3-thiazolidin-2-yl]acetate
CID 70429766
acetic acid;1,4-dithiane
CID 70261185
(3R)-thiomorpholine-3-carboxamide
CID 41097978

Frequently Asked Questions

What is the IUPAC name of acetic acid;1,3-thiazolidin-2-yl carbamodithioate?
The IUPAC name of acetic acid;1,3-thiazolidin-2-yl carbamodithioate (CID 174694955) is acetic acid;1,3-thiazolidin-2-yl carbamodithioate.
What is the SMILES notation for acetic acid;1,3-thiazolidin-2-yl carbamodithioate?
The canonical SMILES for acetic acid;1,3-thiazolidin-2-yl carbamodithioate is CC(=O)O.NC(=S)SC1NCCS1.
What is the InChIKey of acetic acid;1,3-thiazolidin-2-yl carbamodithioate?
The InChIKey is WLJGPIYEDBVRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2S3.C2H4O2/c5-3(7)9-4-6-1-2-8-4;1-2(3)4/h4,6H,1-2H2,(H2,5,7);1H3,(H,3,4).
What are the key properties of acetic acid;1,3-thiazolidin-2-yl carbamodithioate?
acetic acid;1,3-thiazolidin-2-yl carbamodithioate has a molecular weight of 240.37 g/mol, XLogP of 0.67, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,3-thiazolidin-2-yl carbamodithioate is sourced from PubChem (CID 174694955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).