dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium chloride

C18H39ClN2S — CID 22756149

IUPACdibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium chloride
SMILESCCCCN(CCCC)C(SC)=[N+](CCCC)CCCC.[Cl-]
InChIInChI=1S/C18H39N2S.ClH/c1-6-10-14-19(15-11-7-2)18(21-5)20(16-12-8-3)17-13-9-4;/h6-17H2,1-5H3;1H/q+1;/p-1
InChIKeyIDPABZSMLRIVAH-UHFFFAOYSA-M
MW351.04 g/mol
LogP2.22
Rot. Bonds12

About dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium chloride

dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium chloride (PubChem CID 22756149) has the molecular formula C18H39ClN2S and a molecular weight of 351.04 g/mol. Its IUPAC name is dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium chloride.

Molecular Properties

Compound Namedibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium chloride
PubChem CID22756149
Molecular FormulaC18H39ClN2S
Molecular Weight351.04 g/mol
Exact Mass350.25
IUPAC Namedibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium chloride
SMILESCCCCN(CCCC)C(SC)=[N+](CCCC)CCCC.[Cl-]
InChIInChI=1S/C18H39N2S.ClH/c1-6-10-14-19(15-11-7-2)18(21-5)20(16-12-8-3)17-13-9-4;/h6-17H2,1-5H3;1H/q+1;/p-1
InChIKeyIDPABZSMLRIVAH-UHFFFAOYSA-M
XLogP2.22
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.04
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-butyl-N'-cyano-N-methylcarbamimidothioate
CID 19989955
[[Butyl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium
CID 87895646
methyl N-butan-2-yl-N-ethyl-N'-methylcarbamimidothioate
CID 123657797
Dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium
CID 22756150
methyl N-butan-2-yl-N-butyl-N'-cyanocarbamimidothioate
CID 80488820
methyl N,N-dibutyl-N'-cyanocarbamimidothioate
CID 80489572
methyl N-butyl-N'-cyano-N-ethylcarbamimidothioate
CID 80489729
methyl N'-cyano-N-ethyl-N-propylcarbamimidothioate
CID 80489876
methyl N'-cyano-N,N-dipropylcarbamimidothioate
CID 80489892

Frequently Asked Questions

What is the IUPAC name of dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium chloride?
The IUPAC name of dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium chloride (CID 22756149) is dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium chloride.
What is the SMILES notation for dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium chloride?
The canonical SMILES for dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium chloride is CCCCN(CCCC)C(SC)=[N+](CCCC)CCCC.[Cl-].
What is the InChIKey of dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium chloride?
The InChIKey is IDPABZSMLRIVAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H39N2S.ClH/c1-6-10-14-19(15-11-7-2)18(21-5)20(16-12-8-3)17-13-9-4;/h6-17H2,1-5H3;1H/q+1;/p-1.
What are the key properties of dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium chloride?
dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium chloride has a molecular weight of 351.04 g/mol, XLogP of 2.22, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[(dibutylamino)-methylsulfanylmethylidene]azanium chloride is sourced from PubChem (CID 22756149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).