pentan-2-yl N,N'-dimethylcarbamimidothioate

C8H18N2S — CID 131224536

IUPACpentan-2-yl N,N'-dimethylcarbamimidothioate
SMILESCCCC(C)S/C(=N/C)NC
InChIInChI=1S/C8H18N2S/c1-5-6-7(2)11-8(9-3)10-4/h7H,5-6H2,1-4H3,(H,9,10)
InChIKeyJBGJBNIIQQZCLL-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.11
Rot. Bonds3

About pentan-2-yl N,N'-dimethylcarbamimidothioate

pentan-2-yl N,N'-dimethylcarbamimidothioate (PubChem CID 131224536) has the molecular formula C8H18N2S and a molecular weight of 174.31 g/mol. Its IUPAC name is pentan-2-yl N,N'-dimethylcarbamimidothioate.

Molecular Properties

Compound Namepentan-2-yl N,N'-dimethylcarbamimidothioate
PubChem CID131224536
Molecular FormulaC8H18N2S
Molecular Weight174.31 g/mol
Exact Mass174.12
IUPAC Namepentan-2-yl N,N'-dimethylcarbamimidothioate
SMILESCCCC(C)S/C(=N/C)NC
InChIInChI=1S/C8H18N2S/c1-5-6-7(2)11-8(9-3)10-4/h7H,5-6H2,1-4H3,(H,9,10)
InChIKeyJBGJBNIIQQZCLL-UHFFFAOYSA-N
XLogP2.11
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.11
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'}

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Related Compounds

3-hydroxybutyl N,N'-dimethylcarbamimidothioate
CID 131224543
2-[[[C-(1-fluoroethylsulfanyl)-N-methylcarbonimidoyl]amino]methyl]pentanoic acid
CID 174177972
S-pentan-2-yl prop-2-enethioate
CID 155664170
N,3-dimethylhexan-2-imine
CID 123371156
N-pentan-2-ylsulfanylcarbamoyl chloride
CID 88674029
S-pentan-2-ylthiohydroxylamine;urea
CID 174856367
(2S)-N-methyl-2-(methylamino)pentanamide
CID 143782023
N,2-dimethyl-4-propylheptan-1-amine
CID 142144004
(2R)-N-methyl-2-propan-2-ylpentanamide
CID 126694823
N,N'-dimethylbutanimidamide;hydrochloride
CID 139836497
pentan-2-yl N-methylcarbamate
CID 87800864
ethane;3-methylhexane;N-methylprop-1-en-2-amine
CID 143357594

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl N,N'-dimethylcarbamimidothioate?
The IUPAC name of pentan-2-yl N,N'-dimethylcarbamimidothioate (CID 131224536) is pentan-2-yl N,N'-dimethylcarbamimidothioate.
What is the SMILES notation for pentan-2-yl N,N'-dimethylcarbamimidothioate?
The canonical SMILES for pentan-2-yl N,N'-dimethylcarbamimidothioate is CCCC(C)S/C(=N/C)NC.
What is the InChIKey of pentan-2-yl N,N'-dimethylcarbamimidothioate?
The InChIKey is JBGJBNIIQQZCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S/c1-5-6-7(2)11-8(9-3)10-4/h7H,5-6H2,1-4H3,(H,9,10).
What are the key properties of pentan-2-yl N,N'-dimethylcarbamimidothioate?
pentan-2-yl N,N'-dimethylcarbamimidothioate has a molecular weight of 174.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl N,N'-dimethylcarbamimidothioate is sourced from PubChem (CID 131224536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).