1-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine

C11H11ClN2S2 — CID 62912969

IUPAC1-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine
SMILESCC(N)c1ccc(Sc2nccs2)c(Cl)c1
InChIInChI=1S/C11H11ClN2S2/c1-7(13)8-2-3-10(9(12)6-8)16-11-14-4-5-15-11/h2-7H,13H2,1H3
InChIKeyKHMSYFGRJAEPFZ-UHFFFAOYSA-N
MW270.81 g/mol
LogP3.97
Rot. Bonds3

About 1-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine

1-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine (PubChem CID 62912969) has the molecular formula C11H11ClN2S2 and a molecular weight of 270.81 g/mol. Its IUPAC name is 1-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine
PubChem CID62912969
Molecular FormulaC11H11ClN2S2
Molecular Weight270.81 g/mol
Exact Mass270.01
IUPAC Name1-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine
SMILESCC(N)c1ccc(Sc2nccs2)c(Cl)c1
InChIInChI=1S/C11H11ClN2S2/c1-7(13)8-2-3-10(9(12)6-8)16-11-14-4-5-15-11/h2-7H,13H2,1H3
InChIKeyKHMSYFGRJAEPFZ-UHFFFAOYSA-N
XLogP3.97
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.81
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine?
The IUPAC name of 1-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine (CID 62912969) is 1-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for 1-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 1-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine is CC(N)c1ccc(Sc2nccs2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine?
The InChIKey is KHMSYFGRJAEPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2S2/c1-7(13)8-2-3-10(9(12)6-8)16-11-14-4-5-15-11/h2-7H,13H2,1H3.
What are the key properties of 1-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine?
1-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine has a molecular weight of 270.81 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 62912969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).