butyl N,N'-dibutylcarbamimidothioate;hydrobromide

C13H29BrN2S — CID 21118814

IUPACbutyl N,N'-dibutylcarbamimidothioate;hydrobromide
SMILESBr.CCCC/N=C(/NCCCC)SCCCC
InChIInChI=1S/C13H28N2S.BrH/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3;/h4-12H2,1-3H3,(H,14,15);1H
InChIKeyBPFWHMYZBLTBBJ-UHFFFAOYSA-N
MW325.36 g/mol
LogP4.64
Rot. Bonds9

About butyl N,N'-dibutylcarbamimidothioate;hydrobromide

butyl N,N'-dibutylcarbamimidothioate;hydrobromide (PubChem CID 21118814) has the molecular formula C13H29BrN2S and a molecular weight of 325.36 g/mol. Its IUPAC name is butyl N,N'-dibutylcarbamimidothioate;hydrobromide.

Molecular Properties

Compound Namebutyl N,N'-dibutylcarbamimidothioate;hydrobromide
PubChem CID21118814
Molecular FormulaC13H29BrN2S
Molecular Weight325.36 g/mol
Exact Mass324.12
IUPAC Namebutyl N,N'-dibutylcarbamimidothioate;hydrobromide
SMILESBr.CCCC/N=C(/NCCCC)SCCCC
InChIInChI=1S/C13H28N2S.BrH/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3;/h4-12H2,1-3H3,(H,14,15);1H
InChIKeyBPFWHMYZBLTBBJ-UHFFFAOYSA-N
XLogP4.64
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.64
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;hydrobromide?
The IUPAC name of butyl N,N'-dibutylcarbamimidothioate;hydrobromide (CID 21118814) is butyl N,N'-dibutylcarbamimidothioate;hydrobromide.
What is the SMILES notation for butyl N,N'-dibutylcarbamimidothioate;hydrobromide?
The canonical SMILES for butyl N,N'-dibutylcarbamimidothioate;hydrobromide is Br.CCCC/N=C(/NCCCC)SCCCC.
What is the InChIKey of butyl N,N'-dibutylcarbamimidothioate;hydrobromide?
The InChIKey is BPFWHMYZBLTBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S.BrH/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3;/h4-12H2,1-3H3,(H,14,15);1H.
What are the key properties of butyl N,N'-dibutylcarbamimidothioate;hydrobromide?
butyl N,N'-dibutylcarbamimidothioate;hydrobromide has a molecular weight of 325.36 g/mol, XLogP of 4.64, 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;hydrobromide is sourced from PubChem (CID 21118814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).