7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline

C10H10N2S — CID 44590556

IUPAC7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline
SMILESS=C=Nc1ccc2c(c1)CNCC2
InChIInChI=1S/C10H10N2S/c13-7-12-10-2-1-8-3-4-11-6-9(8)5-10/h1-2,5,11H,3-4,6H2
InChIKeyASMCXXJMNPAKOU-UHFFFAOYSA-N
MW190.27 g/mol
LogP2.07
Rot. Bonds1

About 7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline

7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline (PubChem CID 44590556) has the molecular formula C10H10N2S and a molecular weight of 190.27 g/mol. Its IUPAC name is 7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline
PubChem CID44590556
Molecular FormulaC10H10N2S
Molecular Weight190.27 g/mol
Exact Mass190.06
IUPAC Name7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline
SMILESS=C=Nc1ccc2c(c1)CNCC2
InChIInChI=1S/C10H10N2S/c13-7-12-10-2-1-8-3-4-11-6-9(8)5-10/h1-2,5,11H,3-4,6H2
InChIKeyASMCXXJMNPAKOU-UHFFFAOYSA-N
XLogP2.07
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-Xylyl)piperazine
CID 2723782
1,2,3,4-Tetrahydro-7-nitroisoquinoline
CID 6424833
3-Methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline
CID 15407445
5-Amino-1,2,3,4-tetrahydroisoquinoline
CID 16217499
3-Fluoromethyl-7-isothiocyanato-1,2,3,4-tetrahydro-isoquinoline
CID 10704267
(R)-3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline
CID 10487987
N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide
CID 10775659
1,2,3,4-Tetrahydroisoquinolin-7-amine
CID 11586323
1,2,3,4-Tetrahydroisoquinolin-8-amine
CID 20523209
2-Ethyl-1,2,3,4-tetrahydroisoquinolin-5-amine
CID 18687359
(S)-3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline
CID 10607760
(1S,9R)-5-isothiocyanato-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene
CID 44318103

Frequently Asked Questions

What is the IUPAC name of 7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline (CID 44590556) is 7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline is S=C=Nc1ccc2c(c1)CNCC2.
What is the InChIKey of 7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is ASMCXXJMNPAKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2S/c13-7-12-10-2-1-8-3-4-11-6-9(8)5-10/h1-2,5,11H,3-4,6H2.
What are the key properties of 7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline?
7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 190.27 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isothiocyanato-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 44590556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).