[methyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]methanethiol

C13H19NS — CID 115228031

IUPAC[methyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]methanethiol
SMILESCN(CS)Cc1ccc2c(c1)CCCC2
InChIInChI=1S/C13H19NS/c1-14(10-15)9-11-6-7-12-4-2-3-5-13(12)8-11/h6-8,15H,2-5,9-10H2,1H3
InChIKeyBQAMYVAUACOFMI-UHFFFAOYSA-N
MW221.37 g/mol
LogP2.88
Rot. Bonds3

About [methyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]methanethiol

[methyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]methanethiol (PubChem CID 115228031) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is [methyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]methanethiol.

Molecular Properties

Compound Name[methyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]methanethiol
PubChem CID115228031
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name[methyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]methanethiol
SMILESCN(CS)Cc1ccc2c(c1)CCCC2
InChIInChI=1S/C13H19NS/c1-14(10-15)9-11-6-7-12-4-2-3-5-13(12)8-11/h6-8,15H,2-5,9-10H2,1H3
InChIKeyBQAMYVAUACOFMI-UHFFFAOYSA-N
XLogP2.88
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N,N'-dimethylmethanediamine
CID 115226970
2,3-dihydro-1H-inden-5-ylmethyl(methyl)carbamothioic S-acid
CID 115170087
4-[methyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]butan-2-one
CID 115235761
4-[methyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]butan-1-ol
CID 115217645
1-(azetidin-3-yl)-N-(2,3-dihydro-1H-inden-5-ylmethyl)-N-methylmethanamine
CID 115207637
2-amino-3-[2,3-dihydro-1H-inden-5-ylmethyl(methyl)amino]propan-1-ol
CID 115120672
N-(2,3-dihydro-1H-inden-5-ylmethyl)-N,2-dimethylbutane-1,4-diamine
CID 115202649
N-methyl-1-pyrrolidin-2-yl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)methanamine
CID 115208315
6-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 19914431
2-(2,3-dihydro-1H-inden-5-yl)-N,N-dimethylethanamine
CID 117043734
N'-[2-(2,3-dihydro-1H-inden-5-yl)ethyl]-N'-methylmethanediamine
CID 115226180
3-cyclohexyl-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine
CID 176731758

Frequently Asked Questions

What is the IUPAC name of [methyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]methanethiol?
The IUPAC name of [methyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]methanethiol (CID 115228031) is [methyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]methanethiol.
What is the SMILES notation for [methyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]methanethiol?
The canonical SMILES for [methyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]methanethiol is CN(CS)Cc1ccc2c(c1)CCCC2.
What is the InChIKey of [methyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]methanethiol?
The InChIKey is BQAMYVAUACOFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-14(10-15)9-11-6-7-12-4-2-3-5-13(12)8-11/h6-8,15H,2-5,9-10H2,1H3.
What are the key properties of [methyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]methanethiol?
[methyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]methanethiol has a molecular weight of 221.37 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]methanethiol is sourced from PubChem (CID 115228031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).