4-methyl-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]thiadiazole

C12H13N3S — CID 70167759

IUPAC4-methyl-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]thiadiazole
SMILESCc1nnsc1[C@H]1NCCc2ccccc21
InChIInChI=1S/C12H13N3S/c1-8-12(16-15-14-8)11-10-5-3-2-4-9(10)6-7-13-11/h2-5,11,13H,6-7H2,1H3/t11-/m0/s1
InChIKeyPKIVIVUNWKVKFW-NSHDSACASA-N
MW231.32 g/mol
LogP2.08
Rot. Bonds1

About 4-methyl-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]thiadiazole

4-methyl-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]thiadiazole (PubChem CID 70167759) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 4-methyl-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]thiadiazole.

Molecular Properties

Compound Name4-methyl-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]thiadiazole
PubChem CID70167759
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name4-methyl-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]thiadiazole
SMILESCc1nnsc1[C@H]1NCCc2ccccc21
InChIInChI=1S/C12H13N3S/c1-8-12(16-15-14-8)11-10-5-3-2-4-9(10)6-7-13-11/h2-5,11,13H,6-7H2,1H3/t11-/m0/s1
InChIKeyPKIVIVUNWKVKFW-NSHDSACASA-N
XLogP2.08
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(2-methylthiophen-3-yl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 168869352
1,2,3,4-tetrahydroisoquinoline-1-carboxamide;dihydrochloride
CID 173135216
1-(1,2,4-triazin-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 143186331
6-methyl-1-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 52983529
1-bromo-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 174787793
(1R)-1-(furan-2-yl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 168869361
1-(3-methyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline
CID 114687785
(1S)-1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 42054648
(1R)-1-(2,4-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 138690017
(1S)-1-(1H-indol-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 905885
(1S)-1-ethyl-1,2,3,4-tetrahydroisoquinoline
CID 40527795
1-phenyl-1,2,3,4-tetrahydroisoquinoline carbamate
CID 22358994

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]thiadiazole?
The IUPAC name of 4-methyl-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]thiadiazole (CID 70167759) is 4-methyl-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]thiadiazole.
What is the SMILES notation for 4-methyl-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]thiadiazole?
The canonical SMILES for 4-methyl-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]thiadiazole is Cc1nnsc1[C@H]1NCCc2ccccc21.
What is the InChIKey of 4-methyl-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]thiadiazole?
The InChIKey is PKIVIVUNWKVKFW-NSHDSACASA-N. The full InChI is InChI=1S/C12H13N3S/c1-8-12(16-15-14-8)11-10-5-3-2-4-9(10)6-7-13-11/h2-5,11,13H,6-7H2,1H3/t11-/m0/s1.
What are the key properties of 4-methyl-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]thiadiazole?
4-methyl-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]thiadiazole has a molecular weight of 231.32 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]thiadiazole is sourced from PubChem (CID 70167759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).