1-cyanobut-3-enyl N,N-dimethylcarbamodithioate

C8H12N2S2 — CID 71394823

IUPAC1-cyanobut-3-enyl N,N-dimethylcarbamodithioate
SMILESC=CCC(C#N)SC(=S)N(C)C
InChIInChI=1S/C8H12N2S2/c1-4-5-7(6-9)12-8(11)10(2)3/h4,7H,1,5H2,2-3H3
InChIKeyUBQFTKCZUWNNKC-UHFFFAOYSA-N
MW200.33 g/mol
LogP2.03
Rot. Bonds3

About 1-cyanobut-3-enyl N,N-dimethylcarbamodithioate

1-cyanobut-3-enyl N,N-dimethylcarbamodithioate (PubChem CID 71394823) has the molecular formula C8H12N2S2 and a molecular weight of 200.33 g/mol. Its IUPAC name is 1-cyanobut-3-enyl N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name1-cyanobut-3-enyl N,N-dimethylcarbamodithioate
PubChem CID71394823
Molecular FormulaC8H12N2S2
Molecular Weight200.33 g/mol
Exact Mass200.04
IUPAC Name1-cyanobut-3-enyl N,N-dimethylcarbamodithioate
SMILESC=CCC(C#N)SC(=S)N(C)C
InChIInChI=1S/C8H12N2S2/c1-4-5-7(6-9)12-8(11)10(2)3/h4,7H,1,5H2,2-3H3
InChIKeyUBQFTKCZUWNNKC-UHFFFAOYSA-N
XLogP2.03
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-2-propenyl dimethyldithiocarbamate
CID 24975957

Frequently Asked Questions

What is the IUPAC name of 1-cyanobut-3-enyl N,N-dimethylcarbamodithioate?
The IUPAC name of 1-cyanobut-3-enyl N,N-dimethylcarbamodithioate (CID 71394823) is 1-cyanobut-3-enyl N,N-dimethylcarbamodithioate.
What is the SMILES notation for 1-cyanobut-3-enyl N,N-dimethylcarbamodithioate?
The canonical SMILES for 1-cyanobut-3-enyl N,N-dimethylcarbamodithioate is C=CCC(C#N)SC(=S)N(C)C.
What is the InChIKey of 1-cyanobut-3-enyl N,N-dimethylcarbamodithioate?
The InChIKey is UBQFTKCZUWNNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S2/c1-4-5-7(6-9)12-8(11)10(2)3/h4,7H,1,5H2,2-3H3.
What are the key properties of 1-cyanobut-3-enyl N,N-dimethylcarbamodithioate?
1-cyanobut-3-enyl N,N-dimethylcarbamodithioate has a molecular weight of 200.33 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanobut-3-enyl N,N-dimethylcarbamodithioate is sourced from PubChem (CID 71394823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).