3-methylbut-3-enyl N,N'-dimethylcarbamimidothioate

C8H16N2S — CID 131224532

IUPAC3-methylbut-3-enyl N,N'-dimethylcarbamimidothioate
SMILESC=C(C)CCS/C(=N/C)NC
InChIInChI=1S/C8H16N2S/c1-7(2)5-6-11-8(9-3)10-4/h1,5-6H2,2-4H3,(H,9,10)
InChIKeyFHPAPQZCXIVNKR-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.89
Rot. Bonds3

About 3-methylbut-3-enyl N,N'-dimethylcarbamimidothioate

3-methylbut-3-enyl N,N'-dimethylcarbamimidothioate (PubChem CID 131224532) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 3-methylbut-3-enyl N,N'-dimethylcarbamimidothioate.

Molecular Properties

Compound Name3-methylbut-3-enyl N,N'-dimethylcarbamimidothioate
PubChem CID131224532
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name3-methylbut-3-enyl N,N'-dimethylcarbamimidothioate
SMILESC=C(C)CCS/C(=N/C)NC
InChIInChI=1S/C8H16N2S/c1-7(2)5-6-11-8(9-3)10-4/h1,5-6H2,2-4H3,(H,9,10)
InChIKeyFHPAPQZCXIVNKR-UHFFFAOYSA-N
XLogP1.89
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

but-3-enyl N,N'-dimethylcarbamimidothioate
CID 131169747
2-[2-[bis[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl-[2-(N,N'-dimethylcarbamimidoyl)sulfanylethyl]amino]ethyl N,N'-dimethylcarbamimidothioate
CID 71588447
3-hydroxybutyl N,N'-dimethylcarbamimidothioate
CID 131224543
[4-(hydroxymethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate
CID 110004676
nitroso N,N'-dimethylcarbamimidothioate
CID 23278971
2H-tetrazol-5-ylmethyl N,N'-dimethylcarbamimidothioate
CID 131001418
2-methyl-4-(sulfinylamino)but-1-ene
CID 59331149
N,3-dimethylbut-3-en-1-amine;hydrochloride
CID 155386259
(3,5-dimethyl-1,2-oxazol-4-yl)methyl N,N'-dimethylcarbamimidothioate
CID 2444498
3-(3-methylbut-3-enylsulfanyl)propanoic acid
CID 114471335
pentan-2-yl N,N'-dimethylcarbamimidothioate
CID 131224536
(6-chloro-2-pyridinyl)methyl N,N'-dimethylcarbamimidothioate
CID 130987878

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-enyl N,N'-dimethylcarbamimidothioate?
The IUPAC name of 3-methylbut-3-enyl N,N'-dimethylcarbamimidothioate (CID 131224532) is 3-methylbut-3-enyl N,N'-dimethylcarbamimidothioate.
What is the SMILES notation for 3-methylbut-3-enyl N,N'-dimethylcarbamimidothioate?
The canonical SMILES for 3-methylbut-3-enyl N,N'-dimethylcarbamimidothioate is C=C(C)CCS/C(=N/C)NC.
What is the InChIKey of 3-methylbut-3-enyl N,N'-dimethylcarbamimidothioate?
The InChIKey is FHPAPQZCXIVNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-7(2)5-6-11-8(9-3)10-4/h1,5-6H2,2-4H3,(H,9,10).
What are the key properties of 3-methylbut-3-enyl N,N'-dimethylcarbamimidothioate?
3-methylbut-3-enyl N,N'-dimethylcarbamimidothioate has a molecular weight of 172.30 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-enyl N,N'-dimethylcarbamimidothioate is sourced from PubChem (CID 131224532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).