dibutylazanium thiocyanate

C9H20N2S — CID 19875490

IUPACdibutylazanium thiocyanate
SMILESCCCC[NH2+]CCCC.N#C[S-]
InChIInChI=1S/C8H19N.CHNS/c1-3-5-7-9-8-6-4-2;2-1-3/h9H,3-8H2,1-2H3;3H
InChIKeyBBSNCHNBQVCRLR-UHFFFAOYSA-N
MW188.34 g/mol
LogP1.16
Rot. Bonds6

About dibutylazanium thiocyanate

dibutylazanium thiocyanate (PubChem CID 19875490) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is dibutylazanium thiocyanate.

Molecular Properties

Compound Namedibutylazanium thiocyanate
PubChem CID19875490
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Namedibutylazanium thiocyanate
SMILESCCCC[NH2+]CCCC.N#C[S-]
InChIInChI=1S/C8H19N.CHNS/c1-3-5-7-9-8-6-4-2;2-1-3/h9H,3-8H2,1-2H3;3H
InChIKeyBBSNCHNBQVCRLR-UHFFFAOYSA-N
XLogP1.16
TPSA40.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

Dibutylamine
CID 8148
N1-(4-Aminobutyl)-1,4-butanediamine
CID 368
N-[4-(dimethylamino)butyl]-N',N'-dimethylbutane-1,4-diamine
CID 547280
4-(Ethylamino)-N-butylamine
CID 7567962
1,4-Butanediamine, N-(3-aminopropyl)-N'-ethyl-
CID 446182
N(1),N(8)-Diethylspermidine
CID 130340
N-ethyl-N'-[4-(ethylamino)butyl]butane-1,4-diamine
CID 9834367
N'-[4-(propylamino)butyl]butane-1,4-diamine
CID 9920671
N1-Methyl-N4-(4-(methylamino)butyl)butane-1,4-diamine
CID 9964296
Sym-homospermidinium(3+)
CID 25245489
N'-(3-aminopropyl)-N-propylbutane-1,4-diamine
CID 446425
N'-[3-(propylamino)propyl]butane-1,4-diamine
CID 9812979

Frequently Asked Questions

What is the IUPAC name of dibutylazanium thiocyanate?
The IUPAC name of dibutylazanium thiocyanate (CID 19875490) is dibutylazanium thiocyanate.
What is the SMILES notation for dibutylazanium thiocyanate?
The canonical SMILES for dibutylazanium thiocyanate is CCCC[NH2+]CCCC.N#C[S-].
What is the InChIKey of dibutylazanium thiocyanate?
The InChIKey is BBSNCHNBQVCRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.CHNS/c1-3-5-7-9-8-6-4-2;2-1-3/h9H,3-8H2,1-2H3;3H.
What are the key properties of dibutylazanium thiocyanate?
dibutylazanium thiocyanate has a molecular weight of 188.34 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibutylazanium thiocyanate is sourced from PubChem (CID 19875490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).