N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C13H17NS2 — CID 115891492

IUPACN-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESC#CCSCCNC1CCCc2sccc21
InChIInChI=1S/C13H17NS2/c1-2-8-15-10-7-14-12-4-3-5-13-11(12)6-9-16-13/h1,6,9,12,14H,3-5,7-8,10H2
InChIKeyDKACHISXTMZSIA-UHFFFAOYSA-N
MW251.42 g/mol
LogP3.08
Rot. Bonds5

About N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 115891492) has the molecular formula C13H17NS2 and a molecular weight of 251.42 g/mol. Its IUPAC name is N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID115891492
Molecular FormulaC13H17NS2
Molecular Weight251.42 g/mol
Exact Mass251.08
IUPAC NameN-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESC#CCSCCNC1CCCc2sccc21
InChIInChI=1S/C13H17NS2/c1-2-8-15-10-7-14-12-4-3-5-13-11(12)6-9-16-13/h1,6,9,12,14H,3-5,7-8,10H2
InChIKeyDKACHISXTMZSIA-UHFFFAOYSA-N
XLogP3.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol
CID 62839946
N'-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propane-1,3-diamine
CID 62842141
4-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 113348664
5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-1-ol
CID 62839954
1-methyl-N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 103902482
N-(3-methylsulfanylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 115716159
N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 55122196
1-(2-prop-2-ynylsulfanylethylamino)-2,3-dihydro-1H-inden-4-ol
CID 106426048
N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 112568334
N',N'-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1,4-diamine
CID 55121812
N-(2-thiomorpholin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 103783260
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethylurea
CID 83109887

Frequently Asked Questions

What is the IUPAC name of N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 115891492) is N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is C#CCSCCNC1CCCc2sccc21.
What is the InChIKey of N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is DKACHISXTMZSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS2/c1-2-8-15-10-7-14-12-4-3-5-13-11(12)6-9-16-13/h1,6,9,12,14H,3-5,7-8,10H2.
What are the key properties of N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 251.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 115891492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).