butane;1-methylimidazole;thiocyanic acid

C9H17N3S — CID 175553416

IUPACbutane;1-methylimidazole;thiocyanic acid
SMILESCCCC.Cn1ccnc1.N#CS
InChIInChI=1S/C4H6N2.C4H10.CHNS/c1-6-3-2-5-4-6;1-3-4-2;2-1-3/h2-4H,1H3;3-4H2,1-2H3;3H
InChIKeyYXBYYCGIPSSVTH-UHFFFAOYSA-N
MW199.32 g/mol
LogP2.62
Rot. Bonds1

About butane;1-methylimidazole;thiocyanic acid

butane;1-methylimidazole;thiocyanic acid (PubChem CID 175553416) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is butane;1-methylimidazole;thiocyanic acid.

Molecular Properties

Compound Namebutane;1-methylimidazole;thiocyanic acid
PubChem CID175553416
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Namebutane;1-methylimidazole;thiocyanic acid
SMILESCCCC.Cn1ccnc1.N#CS
InChIInChI=1S/C4H6N2.C4H10.CHNS/c1-6-3-2-5-4-6;1-3-4-2;2-1-3/h2-4H,1H3;3-4H2,1-2H3;3H
InChIKeyYXBYYCGIPSSVTH-UHFFFAOYSA-N
XLogP2.62
TPSA41.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;1-methylimidazole;thiocyanic acid?
The IUPAC name of butane;1-methylimidazole;thiocyanic acid (CID 175553416) is butane;1-methylimidazole;thiocyanic acid.
What is the SMILES notation for butane;1-methylimidazole;thiocyanic acid?
The canonical SMILES for butane;1-methylimidazole;thiocyanic acid is CCCC.Cn1ccnc1.N#CS.
What is the InChIKey of butane;1-methylimidazole;thiocyanic acid?
The InChIKey is YXBYYCGIPSSVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.C4H10.CHNS/c1-6-3-2-5-4-6;1-3-4-2;2-1-3/h2-4H,1H3;3-4H2,1-2H3;3H.
What are the key properties of butane;1-methylimidazole;thiocyanic acid?
butane;1-methylimidazole;thiocyanic acid has a molecular weight of 199.32 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-methylimidazole;thiocyanic acid is sourced from PubChem (CID 175553416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).