[[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]amino]methyl thiocyanate

C15H24N2S — CID 10587728

IUPAC[[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]amino]methyl thiocyanate
SMILESCC1=C(/C=C/C(C)NCSC#N)C(C)(C)CCC1
InChIInChI=1S/C15H24N2S/c1-12-6-5-9-15(3,4)14(12)8-7-13(2)17-11-18-10-16/h7-8,13,17H,5-6,9,11H2,1-4H3/b8-7+
InChIKeyMPTGIDNHQRDOND-BQYQJAHWSA-N
MW264.44 g/mol
LogP4.22
Rot. Bonds5

About [[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]amino]methyl thiocyanate

[[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]amino]methyl thiocyanate (PubChem CID 10587728) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is [[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]amino]methyl thiocyanate.

Molecular Properties

Compound Name[[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]amino]methyl thiocyanate
PubChem CID10587728
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name[[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]amino]methyl thiocyanate
SMILESCC1=C(/C=C/C(C)NCSC#N)C(C)(C)CCC1
InChIInChI=1S/C15H24N2S/c1-12-6-5-9-15(3,4)14(12)8-7-13(2)17-11-18-10-16/h7-8,13,17H,5-6,9,11H2,1-4H3/b8-7+
InChIKeyMPTGIDNHQRDOND-BQYQJAHWSA-N
XLogP4.22
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine
CID 10493102
(E)-N-(methylsulfanylmethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine
CID 10586999
(E)-N-(methylsulfanylmethyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-amine
CID 10658554
[[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]amino]methyl thiocyanate
CID 10730356

Frequently Asked Questions

What is the IUPAC name of [[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]amino]methyl thiocyanate?
The IUPAC name of [[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]amino]methyl thiocyanate (CID 10587728) is [[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]amino]methyl thiocyanate.
What is the SMILES notation for [[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]amino]methyl thiocyanate?
The canonical SMILES for [[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]amino]methyl thiocyanate is CC1=C(/C=C/C(C)NCSC#N)C(C)(C)CCC1.
What is the InChIKey of [[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]amino]methyl thiocyanate?
The InChIKey is MPTGIDNHQRDOND-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H24N2S/c1-12-6-5-9-15(3,4)14(12)8-7-13(2)17-11-18-10-16/h7-8,13,17H,5-6,9,11H2,1-4H3/b8-7+.
What are the key properties of [[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]amino]methyl thiocyanate?
[[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]amino]methyl thiocyanate has a molecular weight of 264.44 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]amino]methyl thiocyanate is sourced from PubChem (CID 10587728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).