[(6-methoxynaphthalen-2-yl)-methylamino]methanethiol

C13H15NOS — CID 115227861

IUPAC[(6-methoxynaphthalen-2-yl)-methylamino]methanethiol
SMILESCOc1ccc2cc(N(C)CS)ccc2c1
InChIInChI=1S/C13H15NOS/c1-14(9-16)12-5-3-11-8-13(15-2)6-4-10(11)7-12/h3-8,16H,9H2,1-2H3
InChIKeyQSMGPIBTOKKIDL-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.17
Rot. Bonds3

About [(6-methoxynaphthalen-2-yl)-methylamino]methanethiol

[(6-methoxynaphthalen-2-yl)-methylamino]methanethiol (PubChem CID 115227861) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is [(6-methoxynaphthalen-2-yl)-methylamino]methanethiol.

Molecular Properties

Compound Name[(6-methoxynaphthalen-2-yl)-methylamino]methanethiol
PubChem CID115227861
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name[(6-methoxynaphthalen-2-yl)-methylamino]methanethiol
SMILESCOc1ccc2cc(N(C)CS)ccc2c1
InChIInChI=1S/C13H15NOS/c1-14(9-16)12-5-3-11-8-13(15-2)6-4-10(11)7-12/h3-8,16H,9H2,1-2H3
InChIKeyQSMGPIBTOKKIDL-UHFFFAOYSA-N
XLogP3.17
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

6-methoxy-N,N-dimethylnaphthalen-2-amine
CID 117043645
1-N-(6-methoxynaphthalen-2-yl)-1-N-methylbutane-1,3-diamine
CID 115199231
N-(azetidin-3-ylmethyl)-6-methoxy-N-methylnaphthalen-2-amine
CID 115207468
4-[(6-methoxynaphthalen-2-yl)-methylamino]phenol
CID 14499224
N-(6-methoxynaphthalen-2-yl)-N-oxidohydroxylamine
CID 163172105
(6-methoxynaphthalen-2-yl)methanethiol
CID 79884829
4-methoxy-N-(4-methoxyphenyl)-N-methylaniline;hydrochloride
CID 175476332
4-methoxy-2-[(4-methoxy-N-methylanilino)methyl]phenol
CID 82978580
6-methoxy-N-[4-[4-(N-(6-methoxynaphthalen-2-yl)anilino)phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 101349643
[4-[2-(4-methoxyphenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol
CID 102083327
ethane;1-(6-methoxynaphthalen-2-yl)-N,N-dimethylmethanamine
CID 142950158
5-methoxy-2-[(4-methoxy-N-methylanilino)methyl]phenol
CID 82978581

Frequently Asked Questions

What is the IUPAC name of [(6-methoxynaphthalen-2-yl)-methylamino]methanethiol?
The IUPAC name of [(6-methoxynaphthalen-2-yl)-methylamino]methanethiol (CID 115227861) is [(6-methoxynaphthalen-2-yl)-methylamino]methanethiol.
What is the SMILES notation for [(6-methoxynaphthalen-2-yl)-methylamino]methanethiol?
The canonical SMILES for [(6-methoxynaphthalen-2-yl)-methylamino]methanethiol is COc1ccc2cc(N(C)CS)ccc2c1.
What is the InChIKey of [(6-methoxynaphthalen-2-yl)-methylamino]methanethiol?
The InChIKey is QSMGPIBTOKKIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-14(9-16)12-5-3-11-8-13(15-2)6-4-10(11)7-12/h3-8,16H,9H2,1-2H3.
What are the key properties of [(6-methoxynaphthalen-2-yl)-methylamino]methanethiol?
[(6-methoxynaphthalen-2-yl)-methylamino]methanethiol has a molecular weight of 233.34 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-methoxynaphthalen-2-yl)-methylamino]methanethiol is sourced from PubChem (CID 115227861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).