2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-phenyl-1,2,4-triazole-3-thione

C19H19N5S2 — CID 31540692

IUPAC2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-phenyl-1,2,4-triazole-3-thione
SMILESC[C@H](c1nc2ccccc2s1)N(C)Cn1ncn(-c2ccccc2)c1=S
InChIInChI=1S/C19H19N5S2/c1-14(18-21-16-10-6-7-11-17(16)26-18)22(2)13-24-19(25)23(12-20-24)15-8-4-3-5-9-15/h3-12,14H,13H2,1-2H3/t14-/m1/s1
InChIKeyKCDBQVYDDYRPEM-CQSZACIVSA-N
MW381.53 g/mol
LogP4.66
Rot. Bonds5

About 2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-phenyl-1,2,4-triazole-3-thione

2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 31540692) has the molecular formula C19H19N5S2 and a molecular weight of 381.53 g/mol. Its IUPAC name is 2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-phenyl-1,2,4-triazole-3-thione
PubChem CID31540692
Molecular FormulaC19H19N5S2
Molecular Weight381.53 g/mol
Exact Mass381.11
IUPAC Name2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-phenyl-1,2,4-triazole-3-thione
SMILESC[C@H](c1nc2ccccc2s1)N(C)Cn1ncn(-c2ccccc2)c1=S
InChIInChI=1S/C19H19N5S2/c1-14(18-21-16-10-6-7-11-17(16)26-18)22(2)13-24-19(25)23(12-20-24)15-8-4-3-5-9-15/h3-12,14H,13H2,1-2H3/t14-/m1/s1
InChIKeyKCDBQVYDDYRPEM-CQSZACIVSA-N
XLogP4.66
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-(3,5-dimethylphenyl)tetrazole-5-thione
CID 9284842
2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-benzyl-5-methyl-1,2,4-triazole-3-thione
CID 9284684
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
3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-1,2,3-benzotriazin-4-one
CID 9284720
(1R)-1-(1,3-benzothiazol-2-yl)-N-(1,3-benzoxazol-2-ylmethyl)-N-methylethanamine
CID 9048703
3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 24505334
(5R)-3-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 9284628
6-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 17427349
2-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 24505346
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide
CID 9047967

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-phenyl-1,2,4-triazole-3-thione (CID 31540692) is 2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-phenyl-1,2,4-triazole-3-thione is C[C@H](c1nc2ccccc2s1)N(C)Cn1ncn(-c2ccccc2)c1=S.
What is the InChIKey of 2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The InChIKey is KCDBQVYDDYRPEM-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19N5S2/c1-14(18-21-16-10-6-7-11-17(16)26-18)22(2)13-24-19(25)23(12-20-24)15-8-4-3-5-9-15/h3-12,14H,13H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-phenyl-1,2,4-triazole-3-thione?
2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 381.53 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 31540692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).