2-ethyl-2-isothiocyanatobutan-1-amine

C7H14N2S — CID 88842723

IUPAC2-ethyl-2-isothiocyanatobutan-1-amine
SMILESCCC(CC)(CN)N=C=S
InChIInChI=1S/C7H14N2S/c1-3-7(4-2,5-8)9-6-10/h3-5,8H2,1-2H3
InChIKeyPILBVQXMCXPAPN-UHFFFAOYSA-N
MW158.27 g/mol
LogP1.61
Rot. Bonds4

About 2-ethyl-2-isothiocyanatobutan-1-amine

2-ethyl-2-isothiocyanatobutan-1-amine (PubChem CID 88842723) has the molecular formula C7H14N2S and a molecular weight of 158.27 g/mol. Its IUPAC name is 2-ethyl-2-isothiocyanatobutan-1-amine.

Molecular Properties

Compound Name2-ethyl-2-isothiocyanatobutan-1-amine
PubChem CID88842723
Molecular FormulaC7H14N2S
Molecular Weight158.27 g/mol
Exact Mass158.09
IUPAC Name2-ethyl-2-isothiocyanatobutan-1-amine
SMILESCCC(CC)(CN)N=C=S
InChIInChI=1S/C7H14N2S/c1-3-7(4-2,5-8)9-6-10/h3-5,8H2,1-2H3
InChIKeyPILBVQXMCXPAPN-UHFFFAOYSA-N
XLogP1.61
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 51.61
H-Bond Donors ≤ 51
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 2-ethyl-2-isothiocyanatobutan-1-amine?
The IUPAC name of 2-ethyl-2-isothiocyanatobutan-1-amine (CID 88842723) is 2-ethyl-2-isothiocyanatobutan-1-amine.
What is the SMILES notation for 2-ethyl-2-isothiocyanatobutan-1-amine?
The canonical SMILES for 2-ethyl-2-isothiocyanatobutan-1-amine is CCC(CC)(CN)N=C=S.
What is the InChIKey of 2-ethyl-2-isothiocyanatobutan-1-amine?
The InChIKey is PILBVQXMCXPAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2S/c1-3-7(4-2,5-8)9-6-10/h3-5,8H2,1-2H3.
What are the key properties of 2-ethyl-2-isothiocyanatobutan-1-amine?
2-ethyl-2-isothiocyanatobutan-1-amine has a molecular weight of 158.27 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-isothiocyanatobutan-1-amine is sourced from PubChem (CID 88842723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).