N-methyl-1-methylsulfanyl-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)butan-2-amine

C16H26N2S — CID 112660977

IUPACN-methyl-1-methylsulfanyl-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)butan-2-amine
SMILESCCC(CSC)N(C)Cc1ccc2c(c1)CNCC2
InChIInChI=1S/C16H26N2S/c1-4-16(12-19-3)18(2)11-13-5-6-14-7-8-17-10-15(14)9-13/h5-6,9,16-17H,4,7-8,10-12H2,1-3H3
InChIKeyBXRHTBMKVVUVOL-UHFFFAOYSA-N
MW278.46 g/mol
LogP2.91
Rot. Bonds6

About N-methyl-1-methylsulfanyl-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)butan-2-amine

N-methyl-1-methylsulfanyl-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)butan-2-amine (PubChem CID 112660977) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is N-methyl-1-methylsulfanyl-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)butan-2-amine.

Molecular Properties

Compound NameN-methyl-1-methylsulfanyl-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)butan-2-amine
PubChem CID112660977
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC NameN-methyl-1-methylsulfanyl-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)butan-2-amine
SMILESCCC(CSC)N(C)Cc1ccc2c(c1)CNCC2
InChIInChI=1S/C16H26N2S/c1-4-16(12-19-3)18(2)11-13-5-6-14-7-8-17-10-15(14)9-13/h5-6,9,16-17H,4,7-8,10-12H2,1-3H3
InChIKeyBXRHTBMKVVUVOL-UHFFFAOYSA-N
XLogP2.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-methyl-1-methylsulfanyl-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-methyl-1-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)propane-1,2-diamine
CID 136555636
N-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)ethanamine
CID 143985819
N-(2,3-dihydro-1H-indol-5-ylmethyl)-N-methyl-1-methylsulfanylpropan-2-amine
CID 112661085
2-chloro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline
CID 112661035
8-ethyl-2,3,4,5-tetrahydro-1H-2-benzazepine;hydrochloride
CID 75366017
N-methyl-1-methylsulfanyl-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]butan-2-amine
CID 115987823
7-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104140
7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline
CID 10154309
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-N-methylprop-2-en-1-amine
CID 103998409
N-ethyl-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide
CID 115104802
1-(2,3-dihydro-1H-isoindol-5-yl)-N-methoxy-N-methylmethanamine
CID 114396701
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-N-methyl-1-phenylmethanamine
CID 103997964

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-methylsulfanyl-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)butan-2-amine?
The IUPAC name of N-methyl-1-methylsulfanyl-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)butan-2-amine (CID 112660977) is N-methyl-1-methylsulfanyl-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)butan-2-amine.
What is the SMILES notation for N-methyl-1-methylsulfanyl-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)butan-2-amine?
The canonical SMILES for N-methyl-1-methylsulfanyl-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)butan-2-amine is CCC(CSC)N(C)Cc1ccc2c(c1)CNCC2.
What is the InChIKey of N-methyl-1-methylsulfanyl-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)butan-2-amine?
The InChIKey is BXRHTBMKVVUVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-4-16(12-19-3)18(2)11-13-5-6-14-7-8-17-10-15(14)9-13/h5-6,9,16-17H,4,7-8,10-12H2,1-3H3.
What are the key properties of N-methyl-1-methylsulfanyl-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)butan-2-amine?
N-methyl-1-methylsulfanyl-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)butan-2-amine has a molecular weight of 278.46 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-methylsulfanyl-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)butan-2-amine is sourced from PubChem (CID 112660977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).