thiophen-3-yl N,N-diethylcarbamodithioate

C9H13NS3 — CID 135043430

IUPACthiophen-3-yl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1ccsc1
InChIInChI=1S/C9H13NS3/c1-3-10(4-2)9(11)13-8-5-6-12-7-8/h5-7H,3-4H2,1-2H3
InChIKeyGLDCWLGMELQBNP-UHFFFAOYSA-N
MW231.41 g/mol
LogP3.47
Rot. Bonds3

About thiophen-3-yl N,N-diethylcarbamodithioate

thiophen-3-yl N,N-diethylcarbamodithioate (PubChem CID 135043430) has the molecular formula C9H13NS3 and a molecular weight of 231.41 g/mol. Its IUPAC name is thiophen-3-yl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Namethiophen-3-yl N,N-diethylcarbamodithioate
PubChem CID135043430
Molecular FormulaC9H13NS3
Molecular Weight231.41 g/mol
Exact Mass231.02
IUPAC Namethiophen-3-yl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1ccsc1
InChIInChI=1S/C9H13NS3/c1-3-10(4-2)9(11)13-8-5-6-12-7-8/h5-7H,3-4H2,1-2H3
InChIKeyGLDCWLGMELQBNP-UHFFFAOYSA-N
XLogP3.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.41
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 thiophen-3-yl N,N-diethylcarbamodithioate?
The IUPAC name of thiophen-3-yl N,N-diethylcarbamodithioate (CID 135043430) is thiophen-3-yl N,N-diethylcarbamodithioate.
What is the SMILES notation for thiophen-3-yl N,N-diethylcarbamodithioate?
The canonical SMILES for thiophen-3-yl N,N-diethylcarbamodithioate is CCN(CC)C(=S)Sc1ccsc1.
What is the InChIKey of thiophen-3-yl N,N-diethylcarbamodithioate?
The InChIKey is GLDCWLGMELQBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS3/c1-3-10(4-2)9(11)13-8-5-6-12-7-8/h5-7H,3-4H2,1-2H3.
What are the key properties of thiophen-3-yl N,N-diethylcarbamodithioate?
thiophen-3-yl N,N-diethylcarbamodithioate has a molecular weight of 231.41 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-3-yl N,N-diethylcarbamodithioate is sourced from PubChem (CID 135043430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).