(1R)-N-tert-butylsulfanyl-1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethanamine

C13H19N3S2 — CID 169197710

IUPAC(1R)-N-tert-butylsulfanyl-1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethanamine
SMILESC[C@@H](NSC(C)(C)C)c1cc(-c2cnc[nH]2)cs1
InChIInChI=1S/C13H19N3S2/c1-9(16-18-13(2,3)4)12-5-10(7-17-12)11-6-14-8-15-11/h5-9,16H,1-4H3,(H,14,15)/t9-/m1/s1
InChIKeyGRPLHMQPZWUUJX-SECBINFHSA-N
MW281.45 g/mol
LogP4.24
Rot. Bonds4

About (1R)-N-tert-butylsulfanyl-1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethanamine

(1R)-N-tert-butylsulfanyl-1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethanamine (PubChem CID 169197710) has the molecular formula C13H19N3S2 and a molecular weight of 281.45 g/mol. Its IUPAC name is (1R)-N-tert-butylsulfanyl-1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethanamine.

Molecular Properties

Compound Name(1R)-N-tert-butylsulfanyl-1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethanamine
PubChem CID169197710
Molecular FormulaC13H19N3S2
Molecular Weight281.45 g/mol
Exact Mass281.10
IUPAC Name(1R)-N-tert-butylsulfanyl-1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethanamine
SMILESC[C@@H](NSC(C)(C)C)c1cc(-c2cnc[nH]2)cs1
InChIInChI=1S/C13H19N3S2/c1-9(16-18-13(2,3)4)12-5-10(7-17-12)11-6-14-8-15-11/h5-9,16H,1-4H3,(H,14,15)/t9-/m1/s1
InChIKeyGRPLHMQPZWUUJX-SECBINFHSA-N
XLogP4.24
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-Imidazol-4-ylmethyl)-4-phenyl-thiazole
CID 14742545
1-[(4-methylphenyl)methyl]-4-(thiophen-3-yl)-1H-imidazole
CID 6539905
4-Benzo[b]thiophen-4-yl-1H-imidazole
CID 10176567
4-(2-Thienyl)-1-(4-Methylbenzyl)-1h-Imidazole
CID 446185
4-(4,5,6,7-Tetrahydro-benzo[b]thiophen-4-yl)-1H-imidazole
CID 9815633
4-(4,5,6,7-Tetrahydro-benzo[b]thiophen-7-yl)-1H-imidazole
CID 9837136
5-[(3-methylthiophen-2-yl)methyl]-1H-imidazole;hydrochloride
CID 9837284
4-(1,3-dimethyl-6,7-dihydrobenzo[c]thiophene-4-yl)-1H-imidazole
CID 10220232
5-[1-(3-methylthiophen-2-yl)ethyl]-1H-imidazole
CID 10487999
4-[1-(3-Bromo-thiophen-2-yl)-ethyl]-1H-imidazole
CID 10706270
5-[1-(3-bromothiophen-2-yl)ethyl]-1H-imidazole;hydrochloride
CID 19961018
5-[(3,4-dimethylthiophen-2-yl)methyl]-1H-imidazole;hydrochloride
CID 19961031

Frequently Asked Questions

What is the IUPAC name of (1R)-N-tert-butylsulfanyl-1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethanamine?
The IUPAC name of (1R)-N-tert-butylsulfanyl-1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethanamine (CID 169197710) is (1R)-N-tert-butylsulfanyl-1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethanamine.
What is the SMILES notation for (1R)-N-tert-butylsulfanyl-1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethanamine?
The canonical SMILES for (1R)-N-tert-butylsulfanyl-1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethanamine is C[C@@H](NSC(C)(C)C)c1cc(-c2cnc[nH]2)cs1.
What is the InChIKey of (1R)-N-tert-butylsulfanyl-1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethanamine?
The InChIKey is GRPLHMQPZWUUJX-SECBINFHSA-N. The full InChI is InChI=1S/C13H19N3S2/c1-9(16-18-13(2,3)4)12-5-10(7-17-12)11-6-14-8-15-11/h5-9,16H,1-4H3,(H,14,15)/t9-/m1/s1.
What are the key properties of (1R)-N-tert-butylsulfanyl-1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethanamine?
(1R)-N-tert-butylsulfanyl-1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethanamine has a molecular weight of 281.45 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-tert-butylsulfanyl-1-[4-(1H-imidazol-5-yl)thiophen-2-yl]ethanamine is sourced from PubChem (CID 169197710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).