2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol

C10H13NS — CID 116995589

IUPAC2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol
SMILESCN1CCc2ccccc2C1S
InChIInChI=1S/C10H13NS/c1-11-7-6-8-4-2-3-5-9(8)10(11)12/h2-5,10,12H,6-7H2,1H3
InChIKeyAPTLCWVETXWEQC-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.10
Rot. Bonds

About 2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol

2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol (PubChem CID 116995589) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol.

Molecular Properties

Compound Name2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol
PubChem CID116995589
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol
SMILESCN1CCc2ccccc2C1S
InChIInChI=1S/C10H13NS/c1-11-7-6-8-4-2-3-5-9(8)10(11)12/h2-5,10,12H,6-7H2,1H3
InChIKeyAPTLCWVETXWEQC-UHFFFAOYSA-N
XLogP2.10
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol
CID 116995793
(1S)-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 129266150
2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 116995645
2-methyl-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 23568852
1-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)cyclopentan-1-ol
CID 11172302
1-(furan-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 15056816
2-methyl-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propanenitrile
CID 116995595
(5S)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-amine
CID 141299186
5-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 67824491
N-[(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]formamide
CID 23333330
2-methyl-1-(1-methylpiperazin-2-yl)-3,4-dihydro-1H-isoquinoline
CID 116995600
3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carbonitrile
CID 116995625

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol?
The IUPAC name of 2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol (CID 116995589) is 2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol.
What is the SMILES notation for 2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol?
The canonical SMILES for 2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol is CN1CCc2ccccc2C1S.
What is the InChIKey of 2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol?
The InChIKey is APTLCWVETXWEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-11-7-6-8-4-2-3-5-9(8)10(11)12/h2-5,10,12H,6-7H2,1H3.
What are the key properties of 2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol?
2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol has a molecular weight of 179.29 g/mol, XLogP of 2.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol is sourced from PubChem (CID 116995589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).