N-tert-butylsulfanyl-1-(1,3-thiazol-4-yl)ethanamine

C9H16N2S2 — CID 155231694

IUPACN-tert-butylsulfanyl-1-(1,3-thiazol-4-yl)ethanamine
SMILESCC(NSC(C)(C)C)c1cscn1
InChIInChI=1S/C9H16N2S2/c1-7(8-5-12-6-10-8)11-13-9(2,3)4/h5-7,11H,1-4H3
InChIKeyKBVYYOQNKIUPOE-UHFFFAOYSA-N
MW216.38 g/mol
LogP3.24
Rot. Bonds3

About N-tert-butylsulfanyl-1-(1,3-thiazol-4-yl)ethanamine

N-tert-butylsulfanyl-1-(1,3-thiazol-4-yl)ethanamine (PubChem CID 155231694) has the molecular formula C9H16N2S2 and a molecular weight of 216.38 g/mol. Its IUPAC name is N-tert-butylsulfanyl-1-(1,3-thiazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-tert-butylsulfanyl-1-(1,3-thiazol-4-yl)ethanamine
PubChem CID155231694
Molecular FormulaC9H16N2S2
Molecular Weight216.38 g/mol
Exact Mass216.08
IUPAC NameN-tert-butylsulfanyl-1-(1,3-thiazol-4-yl)ethanamine
SMILESCC(NSC(C)(C)C)c1cscn1
InChIInChI=1S/C9H16N2S2/c1-7(8-5-12-6-10-8)11-13-9(2,3)4/h5-7,11H,1-4H3
InChIKeyKBVYYOQNKIUPOE-UHFFFAOYSA-N
XLogP3.24
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfanyl-1-(1,3-thiazol-4-yl)ethanamine?
The IUPAC name of N-tert-butylsulfanyl-1-(1,3-thiazol-4-yl)ethanamine (CID 155231694) is N-tert-butylsulfanyl-1-(1,3-thiazol-4-yl)ethanamine.
What is the SMILES notation for N-tert-butylsulfanyl-1-(1,3-thiazol-4-yl)ethanamine?
The canonical SMILES for N-tert-butylsulfanyl-1-(1,3-thiazol-4-yl)ethanamine is CC(NSC(C)(C)C)c1cscn1.
What is the InChIKey of N-tert-butylsulfanyl-1-(1,3-thiazol-4-yl)ethanamine?
The InChIKey is KBVYYOQNKIUPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S2/c1-7(8-5-12-6-10-8)11-13-9(2,3)4/h5-7,11H,1-4H3.
What are the key properties of N-tert-butylsulfanyl-1-(1,3-thiazol-4-yl)ethanamine?
N-tert-butylsulfanyl-1-(1,3-thiazol-4-yl)ethanamine has a molecular weight of 216.38 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-1-(1,3-thiazol-4-yl)ethanamine is sourced from PubChem (CID 155231694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).