3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione

C17H19N3OS2 — CID 9318489

IUPAC3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione
SMILESCOc1ccc2cc(CN(C)Cn3nc(C)sc3=S)ccc2c1
InChIInChI=1S/C17H19N3OS2/c1-12-18-20(17(22)23-12)11-19(2)10-13-4-5-15-9-16(21-3)7-6-14(15)8-13/h4-9H,10-11H2,1-3H3
InChIKeyRLUALFYVGOUCJG-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.23
Rot. Bonds5

About 3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione

3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione (PubChem CID 9318489) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione
PubChem CID9318489
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC Name3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione
SMILESCOc1ccc2cc(CN(C)Cn3nc(C)sc3=S)ccc2c1
InChIInChI=1S/C17H19N3OS2/c1-12-18-20(17(22)23-12)11-19(2)10-13-4-5-15-9-16(21-3)7-6-14(15)8-13/h4-9H,10-11H2,1-3H3
InChIKeyRLUALFYVGOUCJG-UHFFFAOYSA-N
XLogP4.23
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9318315
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione
CID 9318500
4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 27389847
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 9318454
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-pentyl-1,2,4-triazole-3-thione
CID 9318554
5-cyclopropyl-4-ethyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,2,4-triazole-3-thione
CID 16567414
N-methyl-4-[[methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323541
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 46628721
ethane;1-(6-methoxynaphthalen-2-yl)-N,N-dimethylmethanamine
CID 142950158
2-[[(4-ethylphenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 27369295
N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 27955216
3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one
CID 9318404

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione (CID 9318489) is 3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione is COc1ccc2cc(CN(C)Cn3nc(C)sc3=S)ccc2c1.
What is the InChIKey of 3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione?
The InChIKey is RLUALFYVGOUCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS2/c1-12-18-20(17(22)23-12)11-19(2)10-13-4-5-15-9-16(21-3)7-6-14(15)8-13/h4-9H,10-11H2,1-3H3.
What are the key properties of 3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione?
3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione has a molecular weight of 345.49 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 9318489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).