2-hydroxyethyl N,N'-dibutylcarbamimidothioate;hydrochloride

C11H25ClN2OS — CID 88695844

IUPAC2-hydroxyethyl N,N'-dibutylcarbamimidothioate;hydrochloride
SMILESCCCC/N=C(/NCCCC)SCCO.Cl
InChIInChI=1S/C11H24N2OS.ClH/c1-3-5-7-12-11(15-10-9-14)13-8-6-4-2;/h14H,3-10H2,1-2H3,(H,12,13);1H
InChIKeyLYZWVOJFHPRKDS-UHFFFAOYSA-N
MW268.85 g/mol
LogP2.68
Rot. Bonds8

About 2-hydroxyethyl N,N'-dibutylcarbamimidothioate;hydrochloride

2-hydroxyethyl N,N'-dibutylcarbamimidothioate;hydrochloride (PubChem CID 88695844) has the molecular formula C11H25ClN2OS and a molecular weight of 268.85 g/mol. Its IUPAC name is 2-hydroxyethyl N,N'-dibutylcarbamimidothioate;hydrochloride.

Molecular Properties

Compound Name2-hydroxyethyl N,N'-dibutylcarbamimidothioate;hydrochloride
PubChem CID88695844
Molecular FormulaC11H25ClN2OS
Molecular Weight268.85 g/mol
Exact Mass268.14
IUPAC Name2-hydroxyethyl N,N'-dibutylcarbamimidothioate;hydrochloride
SMILESCCCC/N=C(/NCCCC)SCCO.Cl
InChIInChI=1S/C11H24N2OS.ClH/c1-3-5-7-12-11(15-10-9-14)13-8-6-4-2;/h14H,3-10H2,1-2H3,(H,12,13);1H
InChIKeyLYZWVOJFHPRKDS-UHFFFAOYSA-N
XLogP2.68
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.85
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-hydroxyethyl N,N'-dibutylcarbamimidothioate;hydrochloride?
The IUPAC name of 2-hydroxyethyl N,N'-dibutylcarbamimidothioate;hydrochloride (CID 88695844) is 2-hydroxyethyl N,N'-dibutylcarbamimidothioate;hydrochloride.
What is the SMILES notation for 2-hydroxyethyl N,N'-dibutylcarbamimidothioate;hydrochloride?
The canonical SMILES for 2-hydroxyethyl N,N'-dibutylcarbamimidothioate;hydrochloride is CCCC/N=C(/NCCCC)SCCO.Cl.
What is the InChIKey of 2-hydroxyethyl N,N'-dibutylcarbamimidothioate;hydrochloride?
The InChIKey is LYZWVOJFHPRKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2OS.ClH/c1-3-5-7-12-11(15-10-9-14)13-8-6-4-2;/h14H,3-10H2,1-2H3,(H,12,13);1H.
What are the key properties of 2-hydroxyethyl N,N'-dibutylcarbamimidothioate;hydrochloride?
2-hydroxyethyl N,N'-dibutylcarbamimidothioate;hydrochloride has a molecular weight of 268.85 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl N,N'-dibutylcarbamimidothioate;hydrochloride is sourced from PubChem (CID 88695844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).