trans-(1S,2S)-2-isothiocyanato-N,N-dimethylcyclohexan-1-amine

C9H16N2S — CID 131847397

IUPACtrans-(1S,2S)-2-isothiocyanato-N,N-dimethylcyclohexan-1-amine
SMILESCN(C)[C@H]1CCCC[C@@H]1N=C=S
InChIInChI=1S/C9H16N2S/c1-11(2)9-6-4-3-5-8(9)10-7-12/h8-9H,3-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyLMYQAGLOKDCFMQ-IUCAKERBSA-N
MW184.31 g/mol
LogP1.96
Rot. Bonds2

About trans-(1S,2S)-2-isothiocyanato-N,N-dimethylcyclohexan-1-amine

trans-(1S,2S)-2-isothiocyanato-N,N-dimethylcyclohexan-1-amine (PubChem CID 131847397) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is trans-(1S,2S)-2-isothiocyanato-N,N-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2S)-2-isothiocyanato-N,N-dimethylcyclohexan-1-amine
PubChem CID131847397
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Nametrans-(1S,2S)-2-isothiocyanato-N,N-dimethylcyclohexan-1-amine
SMILESCN(C)[C@H]1CCCC[C@@H]1N=C=S
InChIInChI=1S/C9H16N2S/c1-11(2)9-6-4-3-5-8(9)10-7-12/h8-9H,3-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyLMYQAGLOKDCFMQ-IUCAKERBSA-N
XLogP1.96
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-isothiocyanato-N,N-dimethylcyclohexan-1-amine?
The IUPAC name of trans-(1S,2S)-2-isothiocyanato-N,N-dimethylcyclohexan-1-amine (CID 131847397) is trans-(1S,2S)-2-isothiocyanato-N,N-dimethylcyclohexan-1-amine.
What is the SMILES notation for trans-(1S,2S)-2-isothiocyanato-N,N-dimethylcyclohexan-1-amine?
The canonical SMILES for trans-(1S,2S)-2-isothiocyanato-N,N-dimethylcyclohexan-1-amine is CN(C)[C@H]1CCCC[C@@H]1N=C=S.
What is the InChIKey of trans-(1S,2S)-2-isothiocyanato-N,N-dimethylcyclohexan-1-amine?
The InChIKey is LMYQAGLOKDCFMQ-IUCAKERBSA-N. The full InChI is InChI=1S/C9H16N2S/c1-11(2)9-6-4-3-5-8(9)10-7-12/h8-9H,3-6H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of trans-(1S,2S)-2-isothiocyanato-N,N-dimethylcyclohexan-1-amine?
trans-(1S,2S)-2-isothiocyanato-N,N-dimethylcyclohexan-1-amine has a molecular weight of 184.31 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-isothiocyanato-N,N-dimethylcyclohexan-1-amine is sourced from PubChem (CID 131847397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).