but-3-en-2-yl N,N-dimethylcarbamodithioate

C7H13NS2 — CID 24977332

IUPACbut-3-en-2-yl N,N-dimethylcarbamodithioate
SMILESC=CC(C)SC(=S)N(C)C
InChIInChI=1S/C7H13NS2/c1-5-6(2)10-7(9)8(3)4/h5-6H,1H2,2-4H3
InChIKeyAJBBUXRRXFIKSB-UHFFFAOYSA-N
MW175.32 g/mol
LogP2.14
Rot. Bonds2

About but-3-en-2-yl N,N-dimethylcarbamodithioate

but-3-en-2-yl N,N-dimethylcarbamodithioate (PubChem CID 24977332) has the molecular formula C7H13NS2 and a molecular weight of 175.32 g/mol. Its IUPAC name is but-3-en-2-yl N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Namebut-3-en-2-yl N,N-dimethylcarbamodithioate
PubChem CID24977332
Molecular FormulaC7H13NS2
Molecular Weight175.32 g/mol
Exact Mass175.05
IUPAC Namebut-3-en-2-yl N,N-dimethylcarbamodithioate
SMILESC=CC(C)SC(=S)N(C)C
InChIInChI=1S/C7H13NS2/c1-5-6(2)10-7(9)8(3)4/h5-6H,1H2,2-4H3
InChIKeyAJBBUXRRXFIKSB-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'}

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Related Compounds

Dimethyldithiocarbamic Acid Allyl Ester
CID 257640
crotyl-N,N-dimethyldithiocarbamate
CID 54025393
N-dimethylaminomethylene-4-thiolene-2-thione
CID 129805795
lithium prop-2-enyl N,N-dimethylcarbamodithioate
CID 134906513
prop-2-enylsulfanyl N,N-dimethylcarbamodithioate
CID 134988100
(2E)-2-butenyl dimethyldithiocarbamate
CID 13021141
5-Ethenyl-3-methyl-1,3-thiazolidine-2-thione
CID 21324783
[(Z)-but-2-enyl] N,N-dimethylcarbamodithioate
CID 148315050
[(Z)-hex-1-enyl] N,N-dimethylcarbamodithioate
CID 10584322
1-Ethyl-2-propenyl dimethyldithiocarbamate
CID 24975957
(2E)-2-pentenyl dimethyldithiocarbamate
CID 24975958
(2E)-1-methyl-2-butenyl dimethyldithiocarbamate
CID 24977333

Frequently Asked Questions

What is the IUPAC name of but-3-en-2-yl N,N-dimethylcarbamodithioate?
The IUPAC name of but-3-en-2-yl N,N-dimethylcarbamodithioate (CID 24977332) is but-3-en-2-yl N,N-dimethylcarbamodithioate.
What is the SMILES notation for but-3-en-2-yl N,N-dimethylcarbamodithioate?
The canonical SMILES for but-3-en-2-yl N,N-dimethylcarbamodithioate is C=CC(C)SC(=S)N(C)C.
What is the InChIKey of but-3-en-2-yl N,N-dimethylcarbamodithioate?
The InChIKey is AJBBUXRRXFIKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS2/c1-5-6(2)10-7(9)8(3)4/h5-6H,1H2,2-4H3.
What are the key properties of but-3-en-2-yl N,N-dimethylcarbamodithioate?
but-3-en-2-yl 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-3-en-2-yl N,N-dimethylcarbamodithioate is sourced from PubChem (CID 24977332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).