but-2-enyl N,N-dimethylcarbamodithioate

C7H13NS2 — CID 54025393

IUPACbut-2-enyl N,N-dimethylcarbamodithioate
SMILESCC=CCSC(=S)N(C)C
InChIInChI=1S/C7H13NS2/c1-4-5-6-10-7(9)8(2)3/h4-5H,6H2,1-3H3
InChIKeyLBUUOSOOWOEXDW-UHFFFAOYSA-N
MW175.32 g/mol
LogP2.14
Rot. Bonds2

About but-2-enyl N,N-dimethylcarbamodithioate

but-2-enyl N,N-dimethylcarbamodithioate (PubChem CID 54025393) has the molecular formula C7H13NS2 and a molecular weight of 175.32 g/mol. Its IUPAC name is but-2-enyl N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Namebut-2-enyl N,N-dimethylcarbamodithioate
PubChem CID54025393
Molecular FormulaC7H13NS2
Molecular Weight175.32 g/mol
Exact Mass175.05
IUPAC Namebut-2-enyl N,N-dimethylcarbamodithioate
SMILESCC=CCSC(=S)N(C)C
InChIInChI=1S/C7H13NS2/c1-4-5-6-10-7(9)8(2)3/h4-5H,6H2,1-3H3
InChIKeyLBUUOSOOWOEXDW-UHFFFAOYSA-N
XLogP2.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.32
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze but-2-enyl N,N-dimethylcarbamodithioate 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

Dimethyldithiocarbamic Acid Allyl Ester
CID 257640
S-Allyl-N,N-diethyldithiocarbamate
CID 524151
lithium prop-2-enyl N,N-dimethylcarbamodithioate
CID 134906513
prop-2-enylsulfanyl N,N-dimethylcarbamodithioate
CID 134988100
(2E)-2-butenyl dimethyldithiocarbamate
CID 13021141
[(Z)-but-2-enyl] N,N-dimethylcarbamodithioate
CID 148315050
[(E)-3-(dimethylcarbamothioylsulfanyl)prop-2-enyl] N,N-dimethylcarbamodithioate
CID 11471528
(2E)-2-pentenyl dimethyldithiocarbamate
CID 24975958
1-Methyl-2-propenyl dimethyldithiocarbamate
CID 24977332
(2E)-1-methyl-2-butenyl dimethyldithiocarbamate
CID 24977333
(2E)-3-(methylsulfanyl)-2-propenyl dimethyldithiocarbamate
CID 24977375
but-3-enyl N,N-dimethylcarbamodithioate
CID 101724807

Frequently Asked Questions

What is the IUPAC name of but-2-enyl N,N-dimethylcarbamodithioate?
The IUPAC name of but-2-enyl N,N-dimethylcarbamodithioate (CID 54025393) is but-2-enyl N,N-dimethylcarbamodithioate.
What is the SMILES notation for but-2-enyl N,N-dimethylcarbamodithioate?
The canonical SMILES for but-2-enyl N,N-dimethylcarbamodithioate is CC=CCSC(=S)N(C)C.
What is the InChIKey of but-2-enyl N,N-dimethylcarbamodithioate?
The InChIKey is LBUUOSOOWOEXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS2/c1-4-5-6-10-7(9)8(2)3/h4-5H,6H2,1-3H3.
What are the key properties of but-2-enyl N,N-dimethylcarbamodithioate?
but-2-enyl N,N-dimethylcarbamodithioate has a molecular weight of 175.32 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl N,N-dimethylcarbamodithioate is sourced from PubChem (CID 54025393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).