1-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]ethanethiol

C13H17N3S2 — CID 155014307

IUPAC1-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]ethanethiol
SMILESCC(S)N[C@@H](Cc1ccc(N)cc1)c1nccs1
InChIInChI=1S/C13H17N3S2/c1-9(17)16-12(13-15-6-7-18-13)8-10-2-4-11(14)5-3-10/h2-7,9,12,16-17H,8,14H2,1H3/t9?,12-/m0/s1
InChIKeyNJZDZUOOCHCFGV-ACGXKRRESA-N
MW279.43 g/mol
LogP2.87
Rot. Bonds5

About 1-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]ethanethiol

1-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]ethanethiol (PubChem CID 155014307) has the molecular formula C13H17N3S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]ethanethiol.

Molecular Properties

Compound Name1-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]ethanethiol
PubChem CID155014307
Molecular FormulaC13H17N3S2
Molecular Weight279.43 g/mol
Exact Mass279.09
IUPAC Name1-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]ethanethiol
SMILESCC(S)N[C@@H](Cc1ccc(N)cc1)c1nccs1
InChIInChI=1S/C13H17N3S2/c1-9(17)16-12(13-15-6-7-18-13)8-10-2-4-11(14)5-3-10/h2-7,9,12,16-17H,8,14H2,1H3/t9?,12-/m0/s1
InChIKeyNJZDZUOOCHCFGV-ACGXKRRESA-N
XLogP2.87
TPSA50.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]ethanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2S)-2-(ethylamino)-2-(1,3-thiazol-2-yl)ethyl]aniline
CID 155014309
N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propan-2-amine
CID 61335195
4-[4-[1-(1,3-thiazol-2-yl)propylamino]butan-2-yl]aniline
CID 104501708
N-methyl-4-[2-(1,3-thiazol-2-yl)propyl]aniline
CID 90392146
(2R)-3-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]butan-2-amine
CID 95366812
N-methyl-4-[3-methyl-2-(1,3-thiazol-2-yl)butyl]aniline
CID 123699768
N-[1-(1,3-thiazol-2-yl)ethyl]propan-2-amine
CID 46785150
[(1S)-1-(1,3-thiazol-2-yl)propyl]hydrazine
CID 124537574
N-[1-(1,3-thiazol-2-yl)ethyl]-1-thiophen-3-ylpropan-2-amine
CID 64990673
3-(4-ethylphenyl)-2-(1,3-thiazol-2-yl)propan-1-amine
CID 83977512
(S)-2-methyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propane-2-sulfinamide
CID 139254954
3-(1,3-thiazol-2-yl)butane-2-thiol
CID 146833908

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]ethanethiol?
The IUPAC name of 1-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]ethanethiol (CID 155014307) is 1-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]ethanethiol.
What is the SMILES notation for 1-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]ethanethiol?
The canonical SMILES for 1-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]ethanethiol is CC(S)N[C@@H](Cc1ccc(N)cc1)c1nccs1.
What is the InChIKey of 1-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]ethanethiol?
The InChIKey is NJZDZUOOCHCFGV-ACGXKRRESA-N. The full InChI is InChI=1S/C13H17N3S2/c1-9(17)16-12(13-15-6-7-18-13)8-10-2-4-11(14)5-3-10/h2-7,9,12,16-17H,8,14H2,1H3/t9?,12-/m0/s1.
What are the key properties of 1-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]ethanethiol?
1-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]ethanethiol has a molecular weight of 279.43 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]ethanethiol is sourced from PubChem (CID 155014307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).