N-(3-methylsulfanylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C13H21NS2 — CID 115716159

IUPACN-(3-methylsulfanylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCSC(C)CCNC1CCCc2sccc21
InChIInChI=1S/C13H21NS2/c1-10(15-2)6-8-14-12-4-3-5-13-11(12)7-9-16-13/h7,9-10,12,14H,3-6,8H2,1-2H3
InChIKeyQJTNJXHDOQQLIZ-UHFFFAOYSA-N
MW255.45 g/mol
LogP3.86
Rot. Bonds5

About N-(3-methylsulfanylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-(3-methylsulfanylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 115716159) has the molecular formula C13H21NS2 and a molecular weight of 255.45 g/mol. Its IUPAC name is N-(3-methylsulfanylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-(3-methylsulfanylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID115716159
Molecular FormulaC13H21NS2
Molecular Weight255.45 g/mol
Exact Mass255.11
IUPAC NameN-(3-methylsulfanylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCSC(C)CCNC1CCCc2sccc21
InChIInChI=1S/C13H21NS2/c1-10(15-2)6-8-14-12-4-3-5-13-11(12)7-9-16-13/h7,9-10,12,14H,3-6,8H2,1-2H3
InChIKeyQJTNJXHDOQQLIZ-UHFFFAOYSA-N
XLogP3.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-phenylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 63476351
N,N-dimethyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanamide
CID 55122297
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
5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-1-ol
CID 62839954
N',N'-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1,4-diamine
CID 55121812
N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 112568334
N-[(1-methylsulfanylcyclobutyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 107269650
3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]pentan-3-ol
CID 65108449
N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 55122196
N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 115891492
(4R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 97322558

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-(3-methylsulfanylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 115716159) is N-(3-methylsulfanylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-(3-methylsulfanylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-(3-methylsulfanylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CSC(C)CCNC1CCCc2sccc21.
What is the InChIKey of N-(3-methylsulfanylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is QJTNJXHDOQQLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS2/c1-10(15-2)6-8-14-12-4-3-5-13-11(12)7-9-16-13/h7,9-10,12,14H,3-6,8H2,1-2H3.
What are the key properties of N-(3-methylsulfanylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-(3-methylsulfanylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 255.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 115716159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).