but-3-enyl N,N'-dimethylcarbamimidothioate

C7H14N2S — CID 131169747

IUPACbut-3-enyl N,N'-dimethylcarbamimidothioate
SMILESC=CCCS/C(=N\C)NC
InChIInChI=1S/C7H14N2S/c1-4-5-6-10-7(8-2)9-3/h4H,1,5-6H2,2-3H3,(H,8,9)
InChIKeyNDBZXGIWVAHXRH-UHFFFAOYSA-N
MW158.27 g/mol
LogP1.50
Rot. Bonds3

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

but-3-enyl N,N'-dimethylcarbamimidothioate (PubChem CID 131169747) has the molecular formula C7H14N2S and a molecular weight of 158.27 g/mol. Its IUPAC name is but-3-enyl N,N'-dimethylcarbamimidothioate.

Molecular Properties

Compound Namebut-3-enyl N,N'-dimethylcarbamimidothioate
PubChem CID131169747
Molecular FormulaC7H14N2S
Molecular Weight158.27 g/mol
Exact Mass158.09
IUPAC Namebut-3-enyl N,N'-dimethylcarbamimidothioate
SMILESC=CCCS/C(=N\C)NC
InChIInChI=1S/C7H14N2S/c1-4-5-6-10-7(8-2)9-3/h4H,1,5-6H2,2-3H3,(H,8,9)
InChIKeyNDBZXGIWVAHXRH-UHFFFAOYSA-N
XLogP1.50
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

3-methylbut-3-enyl N,N'-dimethylcarbamimidothioate
CID 131224532
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
[amino-(3-but-3-enyl-4-nitroso-2-pyridinyl)methyl] N,N'-dimethylcarbamimidothioate
CID 163573087
nitroso N,N'-dimethylcarbamimidothioate
CID 23278971
1-cyanopropyl N,N'-dimethylcarbamimidothioate
CID 130839885
2H-tetrazol-5-ylmethyl N,N'-dimethylcarbamimidothioate
CID 131001418
ethane;ethenyl N'-methyl-N-(methylcarbamoyl)carbamimidothioate
CID 143858168
(4-tert-butyl-2,6-dimethylphenyl)methyl N,N'-dimethylcarbamimidothioate
CID 4845278
(3,5-dimethyl-1,2-oxazol-4-yl)methyl N,N'-dimethylcarbamimidothioate
CID 2444498
pentan-2-yl N,N'-dimethylcarbamimidothioate
CID 131224536
4-(3-but-3-enylsulfanylpropylsulfanyl)but-1-ene
CID 59551659

Frequently Asked Questions

What is the IUPAC name of but-3-enyl N,N'-dimethylcarbamimidothioate?
The IUPAC name of but-3-enyl N,N'-dimethylcarbamimidothioate (CID 131169747) is but-3-enyl N,N'-dimethylcarbamimidothioate.
What is the SMILES notation for but-3-enyl N,N'-dimethylcarbamimidothioate?
The canonical SMILES for but-3-enyl N,N'-dimethylcarbamimidothioate is C=CCCS/C(=N\C)NC.
What is the InChIKey of but-3-enyl N,N'-dimethylcarbamimidothioate?
The InChIKey is NDBZXGIWVAHXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2S/c1-4-5-6-10-7(8-2)9-3/h4H,1,5-6H2,2-3H3,(H,8,9).
What are the key properties of but-3-enyl N,N'-dimethylcarbamimidothioate?
but-3-enyl N,N'-dimethylcarbamimidothioate has a molecular weight of 158.27 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl N,N'-dimethylcarbamimidothioate is sourced from PubChem (CID 131169747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).