2-(4-propylanilino)ethanethiol

C11H17NS — CID 115223632

IUPAC2-(4-propylanilino)ethanethiol
SMILESCCCc1ccc(NCCS)cc1
InChIInChI=1S/C11H17NS/c1-2-3-10-4-6-11(7-5-10)12-8-9-13/h4-7,12-13H,2-3,8-9H2,1H3
InChIKeyJOPJKOPLAVMZLS-UHFFFAOYSA-N
MW195.33 g/mol
LogP2.98
Rot. Bonds5

About 2-(4-propylanilino)ethanethiol

2-(4-propylanilino)ethanethiol (PubChem CID 115223632) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is 2-(4-propylanilino)ethanethiol.

Molecular Properties

Compound Name2-(4-propylanilino)ethanethiol
PubChem CID115223632
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name2-(4-propylanilino)ethanethiol
SMILESCCCc1ccc(NCCS)cc1
InChIInChI=1S/C11H17NS/c1-2-3-10-4-6-11(7-5-10)12-8-9-13/h4-7,12-13H,2-3,8-9H2,1H3
InChIKeyJOPJKOPLAVMZLS-UHFFFAOYSA-N
XLogP2.98
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-propylphenyl)methylamino]ethanethiol
CID 115223914
6-(4-propylanilino)hexan-1-ol
CID 103868001
N-[2-(4-methoxyphenyl)ethyl]-4-propylaniline
CID 65429365
2-(4-methylanilino)ethanethiol
CID 13460852
N-[3-(4-propylphenyl)propyl]aniline
CID 90752574
1-(4-propylanilino)propan-2-ol
CID 60884974
4-(4-propylanilino)butanenitrile
CID 43216271
3-(4-propylanilino)propanamide
CID 43244066
N-propyl-2-(4-propylanilino)acetamide
CID 43216175
2-[4-(diethylamino)anilino]ethanethiol
CID 83962996
2-[4-(pentadecylamino)phenyl]ethanol
CID 20525862
N-(propoxymethyl)-4-propylaniline
CID 162035789

Frequently Asked Questions

What is the IUPAC name of 2-(4-propylanilino)ethanethiol?
The IUPAC name of 2-(4-propylanilino)ethanethiol (CID 115223632) is 2-(4-propylanilino)ethanethiol.
What is the SMILES notation for 2-(4-propylanilino)ethanethiol?
The canonical SMILES for 2-(4-propylanilino)ethanethiol is CCCc1ccc(NCCS)cc1.
What is the InChIKey of 2-(4-propylanilino)ethanethiol?
The InChIKey is JOPJKOPLAVMZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c1-2-3-10-4-6-11(7-5-10)12-8-9-13/h4-7,12-13H,2-3,8-9H2,1H3.
What are the key properties of 2-(4-propylanilino)ethanethiol?
2-(4-propylanilino)ethanethiol has a molecular weight of 195.33 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propylanilino)ethanethiol is sourced from PubChem (CID 115223632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).