N-tert-butylsulfanyl-2-phenylethanamine

C12H19NS — CID 144575358

IUPACN-tert-butylsulfanyl-2-phenylethanamine
SMILESCC(C)(C)SNCCc1ccccc1
InChIInChI=1S/C12H19NS/c1-12(2,3)14-13-10-9-11-7-5-4-6-8-11/h4-8,13H,9-10H2,1-3H3
InChIKeyWZUHKSMADLGKBF-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.27
Rot. Bonds4

About N-tert-butylsulfanyl-2-phenylethanamine

N-tert-butylsulfanyl-2-phenylethanamine (PubChem CID 144575358) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is N-tert-butylsulfanyl-2-phenylethanamine.

Molecular Properties

Compound NameN-tert-butylsulfanyl-2-phenylethanamine
PubChem CID144575358
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC NameN-tert-butylsulfanyl-2-phenylethanamine
SMILESCC(C)(C)SNCCc1ccccc1
InChIInChI=1S/C12H19NS/c1-12(2,3)14-13-10-9-11-7-5-4-6-8-11/h4-8,13H,9-10H2,1-3H3
InChIKeyWZUHKSMADLGKBF-UHFFFAOYSA-N
XLogP3.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-phenylethylamino) thiocyanate
CID 174485656
N-alumanyl-2-phenylethanamine
CID 173457545
ethane;N-(2-phenylethyl)aniline
CID 91194556
N-methylmethanamine;N-methyl-2-phenylethanamine
CID 22563284
N-methyl-2-phenylethanamine;ytterbium(3+);trifluoride
CID 175294830
lithium;hydride;N-methyl-2-phenylethanamine
CID 174675590
2-N,2-N,2-trimethyl-1-N-(2-phenylethyl)propane-1,2-diamine
CID 28651842
2-hydroxy-2-methyl-N-(2-phenylethyl)propanamide
CID 71525164
N-chloro-2-phenylethanamine
CID 18184165
N-(2-phenylethyl)prop-2-yn-1-amine;hydrochloride
CID 17332734
1-N-ethyl-4-N-(2-phenylethyl)benzene-1,4-diamine
CID 83962401
1-ethyl-2-(2-phenylethyl)hydrazine
CID 154352967

Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfanyl-2-phenylethanamine?
The IUPAC name of N-tert-butylsulfanyl-2-phenylethanamine (CID 144575358) is N-tert-butylsulfanyl-2-phenylethanamine.
What is the SMILES notation for N-tert-butylsulfanyl-2-phenylethanamine?
The canonical SMILES for N-tert-butylsulfanyl-2-phenylethanamine is CC(C)(C)SNCCc1ccccc1.
What is the InChIKey of N-tert-butylsulfanyl-2-phenylethanamine?
The InChIKey is WZUHKSMADLGKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-12(2,3)14-13-10-9-11-7-5-4-6-8-11/h4-8,13H,9-10H2,1-3H3.
What are the key properties of N-tert-butylsulfanyl-2-phenylethanamine?
N-tert-butylsulfanyl-2-phenylethanamine has a molecular weight of 209.36 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-2-phenylethanamine is sourced from PubChem (CID 144575358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).