2-cyanoethyl N-phenylcarbamodithioate

C10H10N2S2 — CID 102168178

IUPAC2-cyanoethyl N-phenylcarbamodithioate
SMILESN#CCCSC(=S)Nc1ccccc1
InChIInChI=1S/C10H10N2S2/c11-7-4-8-14-10(13)12-9-5-2-1-3-6-9/h1-3,5-6H,4,8H2,(H,12,13)
InChIKeyDUAQWRLFGCHVLJ-UHFFFAOYSA-N
MW222.34 g/mol
LogP3.03
Rot. Bonds3

About 2-cyanoethyl N-phenylcarbamodithioate

2-cyanoethyl N-phenylcarbamodithioate (PubChem CID 102168178) has the molecular formula C10H10N2S2 and a molecular weight of 222.34 g/mol. Its IUPAC name is 2-cyanoethyl N-phenylcarbamodithioate.

Molecular Properties

Compound Name2-cyanoethyl N-phenylcarbamodithioate
PubChem CID102168178
Molecular FormulaC10H10N2S2
Molecular Weight222.34 g/mol
Exact Mass222.03
IUPAC Name2-cyanoethyl N-phenylcarbamodithioate
SMILESN#CCCSC(=S)Nc1ccccc1
InChIInChI=1S/C10H10N2S2/c11-7-4-8-14-10(13)12-9-5-2-1-3-6-9/h1-3,5-6H,4,8H2,(H,12,13)
InChIKeyDUAQWRLFGCHVLJ-UHFFFAOYSA-N
XLogP3.03
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl N-phenylcarbamodithioate?
The IUPAC name of 2-cyanoethyl N-phenylcarbamodithioate (CID 102168178) is 2-cyanoethyl N-phenylcarbamodithioate.
What is the SMILES notation for 2-cyanoethyl N-phenylcarbamodithioate?
The canonical SMILES for 2-cyanoethyl N-phenylcarbamodithioate is N#CCCSC(=S)Nc1ccccc1.
What is the InChIKey of 2-cyanoethyl N-phenylcarbamodithioate?
The InChIKey is DUAQWRLFGCHVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2S2/c11-7-4-8-14-10(13)12-9-5-2-1-3-6-9/h1-3,5-6H,4,8H2,(H,12,13).
What are the key properties of 2-cyanoethyl N-phenylcarbamodithioate?
2-cyanoethyl N-phenylcarbamodithioate has a molecular weight of 222.34 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl N-phenylcarbamodithioate is sourced from PubChem (CID 102168178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).