3-[1-(propylamino)ethyl]benzenethiol

C11H17NS — CID 64666341

IUPAC3-[1-(propylamino)ethyl]benzenethiol
SMILESCCCNC(C)c1cccc(S)c1
InChIInChI=1S/C11H17NS/c1-3-7-12-9(2)10-5-4-6-11(13)8-10/h4-6,8-9,12-13H,3,7H2,1-2H3
InChIKeyYSAWQSIRHPIZCZ-UHFFFAOYSA-N
MW195.33 g/mol
LogP3.04
Rot. Bonds4

About 3-[1-(propylamino)ethyl]benzenethiol

3-[1-(propylamino)ethyl]benzenethiol (PubChem CID 64666341) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is 3-[1-(propylamino)ethyl]benzenethiol.

Molecular Properties

Compound Name3-[1-(propylamino)ethyl]benzenethiol
PubChem CID64666341
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name3-[1-(propylamino)ethyl]benzenethiol
SMILESCCCNC(C)c1cccc(S)c1
InChIInChI=1S/C11H17NS/c1-3-7-12-9(2)10-5-4-6-11(13)8-10/h4-6,8-9,12-13H,3,7H2,1-2H3
InChIKeyYSAWQSIRHPIZCZ-UHFFFAOYSA-N
XLogP3.04
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.04
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

N-[1-(3-propylphenyl)ethyl]propan-1-amine
CID 116544021
N-(1-phenylethyl)propan-1-amine;hydrochloride
CID 16641251
N,N-dipropyl-3-[1-(propylamino)ethyl]aniline
CID 79678790
N-[1-[3-(2-methylpropylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64664023
3-[1-(propylamino)ethyl]benzenesulfonamide
CID 43506958
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
N-[1-[3-(3,4-dichlorophenyl)phenyl]ethyl]propan-1-amine
CID 63424974
N-[3-[1-(propylamino)ethyl]phenyl]ethanesulfonamide
CID 43508153
N-methyl-3-[1-(propylamino)ethyl]benzenesulfonamide
CID 43506750
N-(2-methylpropylsulfamoyl)-3-[1-(propylamino)ethyl]aniline
CID 114814956
N-[1-(3-pyrazol-1-ylphenyl)ethyl]propan-1-amine
CID 79170432

Frequently Asked Questions

What is the IUPAC name of 3-[1-(propylamino)ethyl]benzenethiol?
The IUPAC name of 3-[1-(propylamino)ethyl]benzenethiol (CID 64666341) is 3-[1-(propylamino)ethyl]benzenethiol.
What is the SMILES notation for 3-[1-(propylamino)ethyl]benzenethiol?
The canonical SMILES for 3-[1-(propylamino)ethyl]benzenethiol is CCCNC(C)c1cccc(S)c1.
What is the InChIKey of 3-[1-(propylamino)ethyl]benzenethiol?
The InChIKey is YSAWQSIRHPIZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c1-3-7-12-9(2)10-5-4-6-11(13)8-10/h4-6,8-9,12-13H,3,7H2,1-2H3.
What are the key properties of 3-[1-(propylamino)ethyl]benzenethiol?
3-[1-(propylamino)ethyl]benzenethiol has a molecular weight of 195.33 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(propylamino)ethyl]benzenethiol is sourced from PubChem (CID 64666341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).