1-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-(3,5-dimethylphenyl)tetrazole-5-thione

C20H22N6S2 — CID 9284842

IUPAC1-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-(3,5-dimethylphenyl)tetrazole-5-thione
SMILESCc1cc(C)cc(-n2nnn(CN(C)[C@H](C)c3nc4ccccc4s3)c2=S)c1
InChIInChI=1S/C20H22N6S2/c1-13-9-14(2)11-16(10-13)26-20(27)25(22-23-26)12-24(4)15(3)19-21-17-7-5-6-8-18(17)28-19/h5-11,15H,12H2,1-4H3/t15-/m1/s1
InChIKeyUUOMGNSRVYKKFM-OAHLLOKOSA-N
MW410.57 g/mol
LogP4.68
Rot. Bonds5

About 1-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-(3,5-dimethylphenyl)tetrazole-5-thione

1-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-(3,5-dimethylphenyl)tetrazole-5-thione (PubChem CID 9284842) has the molecular formula C20H22N6S2 and a molecular weight of 410.57 g/mol. Its IUPAC name is 1-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-(3,5-dimethylphenyl)tetrazole-5-thione.

Molecular Properties

Compound Name1-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-(3,5-dimethylphenyl)tetrazole-5-thione
PubChem CID9284842
Molecular FormulaC20H22N6S2
Molecular Weight410.57 g/mol
Exact Mass410.13
IUPAC Name1-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-(3,5-dimethylphenyl)tetrazole-5-thione
SMILESCc1cc(C)cc(-n2nnn(CN(C)[C@H](C)c3nc4ccccc4s3)c2=S)c1
InChIInChI=1S/C20H22N6S2/c1-13-9-14(2)11-16(10-13)26-20(27)25(22-23-26)12-24(4)15(3)19-21-17-7-5-6-8-18(17)28-19/h5-11,15H,12H2,1-4H3/t15-/m1/s1
InChIKeyUUOMGNSRVYKKFM-OAHLLOKOSA-N
XLogP4.68
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 31540692
2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-benzyl-5-methyl-1,2,4-triazole-3-thione
CID 9284684
3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-1,2,3-benzotriazin-4-one
CID 9284720
2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 100848273
2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 98446217
3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazole-2-thione
CID 9284820
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
CID 9284853
N-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 25489679
(1R)-1-(1,3-benzothiazol-2-yl)-N-(1,3-benzoxazol-2-ylmethyl)-N-methylethanamine
CID 9048703
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methylphenyl)acetamide
CID 9047412
(5R)-3-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 9284628
3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 24505334

Frequently Asked Questions

What is the IUPAC name of 1-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-(3,5-dimethylphenyl)tetrazole-5-thione?
The IUPAC name of 1-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-(3,5-dimethylphenyl)tetrazole-5-thione (CID 9284842) is 1-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-(3,5-dimethylphenyl)tetrazole-5-thione.
What is the SMILES notation for 1-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-(3,5-dimethylphenyl)tetrazole-5-thione?
The canonical SMILES for 1-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-(3,5-dimethylphenyl)tetrazole-5-thione is Cc1cc(C)cc(-n2nnn(CN(C)[C@H](C)c3nc4ccccc4s3)c2=S)c1.
What is the InChIKey of 1-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-(3,5-dimethylphenyl)tetrazole-5-thione?
The InChIKey is UUOMGNSRVYKKFM-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22N6S2/c1-13-9-14(2)11-16(10-13)26-20(27)25(22-23-26)12-24(4)15(3)19-21-17-7-5-6-8-18(17)28-19/h5-11,15H,12H2,1-4H3/t15-/m1/s1.
What are the key properties of 1-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-(3,5-dimethylphenyl)tetrazole-5-thione?
1-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-(3,5-dimethylphenyl)tetrazole-5-thione has a molecular weight of 410.57 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-(3,5-dimethylphenyl)tetrazole-5-thione is sourced from PubChem (CID 9284842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).