methyl N,N'-dihexylcarbamimidothioate

C14H30N2S — CID 20502424

IUPACmethyl N,N'-dihexylcarbamimidothioate
SMILESCCCCCC/N=C(/NCCCCCC)SC
InChIInChI=1S/C14H30N2S/c1-4-6-8-10-12-15-14(17-3)16-13-11-9-7-5-2/h4-13H2,1-3H3,(H,15,16)
InChIKeyOCWXZURMIASMKG-UHFFFAOYSA-N
MW258.47 g/mol
LogP4.46
Rot. Bonds10

About methyl N,N'-dihexylcarbamimidothioate

methyl N,N'-dihexylcarbamimidothioate (PubChem CID 20502424) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is methyl N,N'-dihexylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N,N'-dihexylcarbamimidothioate
PubChem CID20502424
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC Namemethyl N,N'-dihexylcarbamimidothioate
SMILESCCCCCC/N=C(/NCCCCCC)SC
InChIInChI=1S/C14H30N2S/c1-4-6-8-10-12-15-14(17-3)16-13-11-9-7-5-2/h4-13H2,1-3H3,(H,15,16)
InChIKeyOCWXZURMIASMKG-UHFFFAOYSA-N
XLogP4.46
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 54.46
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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Frequently Asked Questions

What is the IUPAC name of methyl N,N'-dihexylcarbamimidothioate?
The IUPAC name of methyl N,N'-dihexylcarbamimidothioate (CID 20502424) is methyl N,N'-dihexylcarbamimidothioate.
What is the SMILES notation for methyl N,N'-dihexylcarbamimidothioate?
The canonical SMILES for methyl N,N'-dihexylcarbamimidothioate is CCCCCC/N=C(/NCCCCCC)SC.
What is the InChIKey of methyl N,N'-dihexylcarbamimidothioate?
The InChIKey is OCWXZURMIASMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-4-6-8-10-12-15-14(17-3)16-13-11-9-7-5-2/h4-13H2,1-3H3,(H,15,16).
What are the key properties of methyl N,N'-dihexylcarbamimidothioate?
methyl N,N'-dihexylcarbamimidothioate has a molecular weight of 258.47 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N,N'-dihexylcarbamimidothioate is sourced from PubChem (CID 20502424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).