methyl N,N'-dipentylcarbamimidothioate

C12H26N2S — CID 88829700

IUPACmethyl N,N'-dipentylcarbamimidothioate
SMILESCCCCC/N=C(/NCCCCC)SC
InChIInChI=1S/C12H26N2S/c1-4-6-8-10-13-12(15-3)14-11-9-7-5-2/h4-11H2,1-3H3,(H,13,14)
InChIKeyVVMFJZQJKVCUFK-UHFFFAOYSA-N
MW230.42 g/mol
LogP3.68
Rot. Bonds8

About methyl N,N'-dipentylcarbamimidothioate

methyl N,N'-dipentylcarbamimidothioate (PubChem CID 88829700) has the molecular formula C12H26N2S and a molecular weight of 230.42 g/mol. Its IUPAC name is methyl N,N'-dipentylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N,N'-dipentylcarbamimidothioate
PubChem CID88829700
Molecular FormulaC12H26N2S
Molecular Weight230.42 g/mol
Exact Mass230.18
IUPAC Namemethyl N,N'-dipentylcarbamimidothioate
SMILESCCCCC/N=C(/NCCCCC)SC
InChIInChI=1S/C12H26N2S/c1-4-6-8-10-13-12(15-3)14-11-9-7-5-2/h4-11H2,1-3H3,(H,13,14)
InChIKeyVVMFJZQJKVCUFK-UHFFFAOYSA-N
XLogP3.68
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 53.68
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'}

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Related Compounds

1,2,3-trihexylguanidine
CID 173050322
N,N'-dipentylpentanimidamide
CID 88678498
1-hexyl-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032081
methyl N'-hexylcarbamimidothioate
CID 157360407
ethyl N,N'-diheptyl-N-(octadecylcarbamoyl)carbamimidothioate
CID 13083498
2-hexyl-1-(2-methylsulfanylethyl)guanidine
CID 111030352
2-decyl-1,1,3,3-tetramethylguanidine
CID 13127985
1,1,3,3-tetramethyl-2-octadecylguanidine
CID 153446328
1-[7-(dimethylamino)heptyl]-3-ethyl-2-pentylguanidine;hydroiodide
CID 111129406
N-[5-(diaminomethylideneamino)pentyl]docosanamide
CID 135363931
2-(5-methoxypentyl)-1-octylguanidine
CID 111087564
1-amino-3-butyl-2-(4-methylsulfanylbutyl)guanidine
CID 104888513

Frequently Asked Questions

What is the IUPAC name of methyl N,N'-dipentylcarbamimidothioate?
The IUPAC name of methyl N,N'-dipentylcarbamimidothioate (CID 88829700) is methyl N,N'-dipentylcarbamimidothioate.
What is the SMILES notation for methyl N,N'-dipentylcarbamimidothioate?
The canonical SMILES for methyl N,N'-dipentylcarbamimidothioate is CCCCC/N=C(/NCCCCC)SC.
What is the InChIKey of methyl N,N'-dipentylcarbamimidothioate?
The InChIKey is VVMFJZQJKVCUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S/c1-4-6-8-10-13-12(15-3)14-11-9-7-5-2/h4-11H2,1-3H3,(H,13,14).
What are the key properties of methyl N,N'-dipentylcarbamimidothioate?
methyl N,N'-dipentylcarbamimidothioate has a molecular weight of 230.42 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N,N'-dipentylcarbamimidothioate is sourced from PubChem (CID 88829700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).