butyl N,N'-dibutylcarbamimidothioate

C13H28N2S — CID 21118815

IUPACbutyl N,N'-dibutylcarbamimidothioate
SMILESCCCC/N=C(/NCCCC)SCCCC
InChIInChI=1S/C13H28N2S/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3,(H,14,15)
InChIKeyMLKBENYCPLKCCC-UHFFFAOYSA-N
MW244.45 g/mol
LogP4.07
Rot. Bonds9

About butyl N,N'-dibutylcarbamimidothioate

butyl N,N'-dibutylcarbamimidothioate (PubChem CID 21118815) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is butyl N,N'-dibutylcarbamimidothioate.

Molecular Properties

Compound Namebutyl N,N'-dibutylcarbamimidothioate
PubChem CID21118815
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC Namebutyl N,N'-dibutylcarbamimidothioate
SMILESCCCC/N=C(/NCCCC)SCCCC
InChIInChI=1S/C13H28N2S/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3,(H,14,15)
InChIKeyMLKBENYCPLKCCC-UHFFFAOYSA-N
XLogP4.07
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 54.07
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 butyl N,N'-dibutylcarbamimidothioate?
The IUPAC name of butyl N,N'-dibutylcarbamimidothioate (CID 21118815) is butyl N,N'-dibutylcarbamimidothioate.
What is the SMILES notation for butyl N,N'-dibutylcarbamimidothioate?
The canonical SMILES for butyl N,N'-dibutylcarbamimidothioate is CCCC/N=C(/NCCCC)SCCCC.
What is the InChIKey of butyl N,N'-dibutylcarbamimidothioate?
The InChIKey is MLKBENYCPLKCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3,(H,14,15).
What are the key properties of butyl N,N'-dibutylcarbamimidothioate?
butyl N,N'-dibutylcarbamimidothioate has a molecular weight of 244.45 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N,N'-dibutylcarbamimidothioate is sourced from PubChem (CID 21118815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).