N-ethyl-2-isothiocyanato-N-methylethanamine

C6H12N2S — CID 62640150

IUPACN-ethyl-2-isothiocyanato-N-methylethanamine
SMILESCCN(C)CCN=C=S
InChIInChI=1S/C6H12N2S/c1-3-8(2)5-4-7-6-9/h3-5H2,1-2H3
InChIKeyNNXBJIPMIIDXHN-UHFFFAOYSA-N
MW144.24 g/mol
LogP1.04
Rot. Bonds4

About N-ethyl-2-isothiocyanato-N-methylethanamine

N-ethyl-2-isothiocyanato-N-methylethanamine (PubChem CID 62640150) has the molecular formula C6H12N2S and a molecular weight of 144.24 g/mol. Its IUPAC name is N-ethyl-2-isothiocyanato-N-methylethanamine.

Molecular Properties

Compound NameN-ethyl-2-isothiocyanato-N-methylethanamine
PubChem CID62640150
Molecular FormulaC6H12N2S
Molecular Weight144.24 g/mol
Exact Mass144.07
IUPAC NameN-ethyl-2-isothiocyanato-N-methylethanamine
SMILESCCN(C)CCN=C=S
InChIInChI=1S/C6H12N2S/c1-3-8(2)5-4-7-6-9/h3-5H2,1-2H3
InChIKeyNNXBJIPMIIDXHN-UHFFFAOYSA-N
XLogP1.04
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.04
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 N-ethyl-2-isothiocyanato-N-methylethanamine?
The IUPAC name of N-ethyl-2-isothiocyanato-N-methylethanamine (CID 62640150) is N-ethyl-2-isothiocyanato-N-methylethanamine.
What is the SMILES notation for N-ethyl-2-isothiocyanato-N-methylethanamine?
The canonical SMILES for N-ethyl-2-isothiocyanato-N-methylethanamine is CCN(C)CCN=C=S.
What is the InChIKey of N-ethyl-2-isothiocyanato-N-methylethanamine?
The InChIKey is NNXBJIPMIIDXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S/c1-3-8(2)5-4-7-6-9/h3-5H2,1-2H3.
What are the key properties of N-ethyl-2-isothiocyanato-N-methylethanamine?
N-ethyl-2-isothiocyanato-N-methylethanamine has a molecular weight of 144.24 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-isothiocyanato-N-methylethanamine is sourced from PubChem (CID 62640150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).